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Keywords = ion-photon coupling

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16 pages, 3251 KiB  
Article
Ion Gel-Modulated Low-Temperature Field-Effect Phototransistors with Multispectral Responsivity for Artificial Synapses
by Junjian Zhao, Yufei Zhang, Di Guo and Junyi Zhai
Sensors 2025, 25(9), 2750; https://doi.org/10.3390/s25092750 - 26 Apr 2025
Viewed by 701
Abstract
We report an ion-gel-gated amorphous indium gallium zinc oxide (a-IGZO) optoelectronic neuromorphic transistors capable of synaptic emulation in both photoelectric dual modes. The ion-gel dielectric in the coplanar-structured transistor, fabricated via ink-jet printing, exhibits excellent double-layer capacitance (>1 μF/cm2) and supports [...] Read more.
We report an ion-gel-gated amorphous indium gallium zinc oxide (a-IGZO) optoelectronic neuromorphic transistors capable of synaptic emulation in both photoelectric dual modes. The ion-gel dielectric in the coplanar-structured transistor, fabricated via ink-jet printing, exhibits excellent double-layer capacitance (>1 μF/cm2) and supports low-voltage operation through lateral gate coupling. The integration of ink-jet printing technology enables scalable and large-area fabrication, highlighting its industrial feasibility. Electrical stimulation-induced artificial synaptic behaviors were successfully demonstrated through ion migration in the gel matrix. Through a simple and controllable oxygen vacancy engineering process involving low-temperature oxygen-free growth and post-annealing process, a sufficient density of stable subgap states was generated in IGZO, extending its responsivity spectrum to the visible-red region and enabling wavelength-discriminative photoresponses to 450/532/638 nm visible light. Notably, the subgap states exhibited unique interaction dynamics with low-energy photons in optically triggered pulse responses. Critical synaptic functionalities—including short-term plasticity (STP), long-term plasticity (LTP), and paired-pulse facilitation (PPF)—were successfully simulated under both optical and electrical stimulations. The device achieves low energy consumption while maintaining compatibility with flexible substrates through low-temperature processing (≤150 °C). This study establishes a scalable platform for multimodal neuromorphic systems utilizing printed iontronic architectures. Full article
(This article belongs to the Section Electronic Sensors)
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10 pages, 2777 KiB  
Article
An In-Plane Single-Photon Emitter Combining a Triangular Split-Ring Micro-Optical Resonator and a Colloidal Quantum Dot
by Kohki Mukai, Kyosuke Uchiyama, Kohei Iwata and Issei Pribyl
Nanomaterials 2025, 15(5), 335; https://doi.org/10.3390/nano15050335 - 21 Feb 2025
Viewed by 507
Abstract
We propose a simple and innovative configuration consisting of a quantum dot and micro-optical resonator that emits single photons with good directionality in a plane parallel to the substrate. In this device, a single quantum dot is placed as a light source between [...] Read more.
We propose a simple and innovative configuration consisting of a quantum dot and micro-optical resonator that emits single photons with good directionality in a plane parallel to the substrate. In this device, a single quantum dot is placed as a light source between the slits of a triangular split-ring micro-optical resonator (SRR) supported in an optical polymer film with an air-bridge structure. Although most of the previous single photon emitters in solid-state devices emitted photons upward from the substrate, operation simulations confirmed that this configuration realizes lateral light emission in narrow regions above, below, left, and right in the optical polymer film, despite the absence of a light confinement structure such as an optical waveguide. This device can be fabricated using silica-coated colloidal quantum dots, focused ion beam (FIB) lithography, and wet etching using an oxide layer on a silicon substrate as a sacrificial layer. The device has a large tolerance to the variation in the position of the SRR in the optical polymer film and the height of the air-bridge. We confirmed that Pt-SRRs can be formed on the optical polymer film using FIB lithography. This simple lateral photon emitter is suitable for coupling with optical fibers and for fabricating planar optical quantum solid-state circuits, and is useful for the development of quantum information processing technology. Full article
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17 pages, 7052 KiB  
Article
Ultra-Broadband Plasmon Resonance in Gold Nanoparticles Precipitated in ZnO-Al2O3-SiO2 Glass
by Georgiy Shakhgildyan, Leon Avakyan, Grigory Atroshchenko, Maxim Vetchinnikov, Alexandra Zolikova, Elena Ignat’eva, Mariam Ziyatdinova, Elena Subcheva, Lusegen Bugaev and Vladimir Sigaev
Ceramics 2024, 7(2), 562-578; https://doi.org/10.3390/ceramics7020037 - 25 Apr 2024
Cited by 5 | Viewed by 2452
Abstract
Optical materials with a tunable localized surface plasmon resonance (LSPR) are of great interest for applications in photonics and optoelectronics. In the present study, we explored the potential of generating an LSPR band with an ultra-broad range of over 1000 nm in gold [...] Read more.
Optical materials with a tunable localized surface plasmon resonance (LSPR) are of great interest for applications in photonics and optoelectronics. In the present study, we explored the potential of generating an LSPR band with an ultra-broad range of over 1000 nm in gold nanoparticles (NPs), precipitated through a thermal treatment in ZnO-Al2O3-SiO2 glass. Using optical absorption spectroscopy, we demonstrated that the LSPR band’s position and shape can be finely controlled by varying the thermal treatment route. Comprehensive methods including Raman spectroscopy, X-ray diffraction, and high-resolution transmission electron microscopy were used to study the glass structure, while computational approaches were used for the theoretical description of the absorption spectra. The obtained results allowed us to suggest a scenario responsible for an abnormal LSPR band broadening that includes a possible interparticle plasmonic coupling effect taking place during the liquid–liquid phase separation of the heat-treated glass. The formation of gold NPs with an ultra-broad LSPR band in glasses holds promise for sensitizing rare earth ion luminescence for new photonics devices. Full article
(This article belongs to the Special Issue Innovative Manufacturing Processes of Silicate Materials)
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15 pages, 2394 KiB  
Article
The Asymmetry Observed between the Effects of Photon–Phonon Coupling and Crystal Field on the Fine Structure of Fluorescence and Spontaneous Four-Wave Mixing in Ion-Doped Microcrystals
by Huanrong Fan, Zhongtai Zhang, Iqbal Hussain, Qinyue Yang, Muhammad Kashif Majeed, Muhammad Imran, Faizan Raza, Peng Li and Yanpeng Zhang
Nanomaterials 2024, 14(8), 671; https://doi.org/10.3390/nano14080671 - 12 Apr 2024
Cited by 2 | Viewed by 1725
Abstract
In this paper, we explore the asymmetry observed between the effects of photon–phonon coupling (nested-dressing) and a crystal field (CF) on the fine structure of fluorescence (FL) and spontaneous four-wave mixing (SFWM) in Eu3+: BiPO4 and Eu3+: NaYF [...] Read more.
In this paper, we explore the asymmetry observed between the effects of photon–phonon coupling (nested-dressing) and a crystal field (CF) on the fine structure of fluorescence (FL) and spontaneous four-wave mixing (SFWM) in Eu3+: BiPO4 and Eu3+: NaYF4. The competition between the CF and the strong photon–phonon dressing leads to dynamic splitting in two directions. The CF leads to static splitting in one direction under weak phonon dressing. The evolution from strong dressing to weak dressing results in spectral asymmetry. This spectral asymmetry includes out-of-phase FL and in-phase SFWM. Further, the large ratio between the dressing Rabi frequency and the de-phase rate leads to strong FL and SFWM asymmetry due to photon–phonon constructive dressing. Moreover, the experimental results suggest the analogy of a spectra asymmetry router with a channel equalization ratio of 96.6%. Full article
(This article belongs to the Special Issue Nonlinear Optics in Low-Dimensional Nanomaterials)
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22 pages, 2541 KiB  
Review
Molecular Logic Gates Based on Ferrocene-Containing Compounds
by Christina Eleftheria Tzeliou, Konstantinos P. Zois and Demeter Tzeli
Inorganics 2024, 12(4), 106; https://doi.org/10.3390/inorganics12040106 - 6 Apr 2024
Cited by 3 | Viewed by 2311
Abstract
Ferrocene has a unique structure, i.e., a central iron atom neatly sandwiched between two cyclopentadienyl rings, which has revolutionized the chemists’ views about how metals bind to organic π-systems. This structural arrangement leads to some fascinating chemical and photophysical properties. The last three [...] Read more.
Ferrocene has a unique structure, i.e., a central iron atom neatly sandwiched between two cyclopentadienyl rings, which has revolutionized the chemists’ views about how metals bind to organic π-systems. This structural arrangement leads to some fascinating chemical and photophysical properties. The last three decades, there were reports about receptor molecules that could be considered to perform simple logic operations via coupling ionic bonding or more complex molecular-recognition processes with photonic (fluorescence) signals. In these systems, chemical binding (‘input’) results in a change in fluorescence intensity (‘output’) from the receptor. It has been proven that molecules respond to changes in their environment, such as the presence of various ions, neutral species, pHs, temperatures, and viscosities. Since their first realization by de Silva, molecular logic gates have been intensively experimentally studied, with purely theoretical studies being less common. Here, we present the research that has been conducted on Molecular Logic Gates (MLGs) containing ferrocene and their applications. We categorized such systems into three families of MLGs: long-chain molecules (oligomers or polymers) that incorporate ferrocene, medium-sized molecules that incorporate ferrocene, and systems where ferrocene or its derivatives are used as external additives. Furthermore, MLGs including metal cations without the ferrocene moiety are briefly presented, while computational methodologies for an accurate theoretical study of MLG, including metal cations, are suggested. Finally, future perspectives of MLGs containing ferrocene and their applications are also presented. Full article
(This article belongs to the Special Issue Research on Ferrocene and Ferrocene-Containing Compounds)
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13 pages, 1933 KiB  
Article
Chain Reduction of CHCl3 Photocatalyzed by SPEEK/PVA Films Swollen in Air-Saturated HCO2Na Solutions
by Radini Dissanayaka, Md Safiqul Islam and G. Mills
Materials 2023, 16(20), 6629; https://doi.org/10.3390/ma16206629 - 10 Oct 2023
Viewed by 989
Abstract
Thin cross-linked films containing sulfonated poly(ether etherketone), SPEEK, and poly(vinyl alcohol), PVA, served as efficient photocatalysts for the reduction of CHCl3 when swollen in air-saturated solutions of formate buffers were photolyzed with 350 nm photons. The phototransformation generated CH2Cl2 [...] Read more.
Thin cross-linked films containing sulfonated poly(ether etherketone), SPEEK, and poly(vinyl alcohol), PVA, served as efficient photocatalysts for the reduction of CHCl3 when swollen in air-saturated solutions of formate buffers were photolyzed with 350 nm photons. The phototransformation generated CH2Cl2, CO2 and Cl as products. The utilization of the continuous extraction method coupled with in situ potentiometry enabled kinetic determinations of the reaction progress. Quantum yields of halide ion formation, ϕ(Cl), larger than 1 were obtained in the presence of air. These findings, together with the occurrence of a post-irradiation Cl formation, indicated that the photoreduction took place via a chain process. Reductions photoinitiated by swollen films exhibited ϕ(Cl) values between 3 and 20 times higher than the reactions induced in solutions containing the two polymers. Also, the dependencies of ϕ(Cl) on CHCl3 or HCO2 concentration diverged significantly from the trends observed using solutions. Most findings are consistent with the occurrence of a reaction mechanism involving SPEEK radicals, •CO2 and •CHCl2 as chain carriers. Full article
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12 pages, 930 KiB  
Article
Proposal for Trapped-Ion Quantum Memristor
by Sergey Stremoukhov, Pavel Forsh, Ksenia Khabarova and Nikolay Kolachevsky
Entropy 2023, 25(8), 1134; https://doi.org/10.3390/e25081134 - 28 Jul 2023
Cited by 11 | Viewed by 2524
Abstract
A quantum memristor combines the memristive dynamics with the quantum behavior of the system. We analyze the idea of a quantum memristor based on ultracold ions trapped in a Paul trap. Corresponding input and output memristor signals are the ion electronic levels populations. [...] Read more.
A quantum memristor combines the memristive dynamics with the quantum behavior of the system. We analyze the idea of a quantum memristor based on ultracold ions trapped in a Paul trap. Corresponding input and output memristor signals are the ion electronic levels populations. We show that under certain conditions the output/input dependence is a hysteresis curve similar to classical memristive devices. This behavior becomes possible due to the partial decoherence provided by the feedback loop, which action depends on previous state of the system (memory). The feedback loop also introduces nonlinearity in the system. Ion-based quantum memristor possesses several advantages comparing to other platforms—photonic and superconducting circuits—due to the presence of a large number of electronic levels with different lifetimes as well as strong Coulomb coupling between ions in the trap. The implementation of the proposed ion-based quantum memristor will be a significant contribution to the novel direction of “quantum neural networks”. Full article
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14 pages, 8403 KiB  
Article
Spatiotemporal Imaging of Zinc Ions in Zebrafish Live Brain Tissue Enabled by Fluorescent Bionanoprobes
by Romana Jarosova, Sarah K. Woolfolk, Noraida Martinez-Rivera, Mathew W. Jaeschke, Eduardo Rosa-Molinar, Candan Tamerler and Michael A. Johnson
Molecules 2023, 28(5), 2260; https://doi.org/10.3390/molecules28052260 - 28 Feb 2023
Cited by 3 | Viewed by 2746
Abstract
The zebrafish is a powerful model organism to study the mechanisms governing transition metal ions within whole brain tissue. Zinc is one of the most abundant metal ions in the brain, playing a critical pathophysiological role in neurodegenerative diseases. The homeostasis of free, [...] Read more.
The zebrafish is a powerful model organism to study the mechanisms governing transition metal ions within whole brain tissue. Zinc is one of the most abundant metal ions in the brain, playing a critical pathophysiological role in neurodegenerative diseases. The homeostasis of free, ionic zinc (Zn2+) is a key intersection point in many of these diseases, including Alzheimer’s disease and Parkinson’s disease. A Zn2+ imbalance can eventuate several disturbances that may lead to the development of neurodegenerative changes. Therefore, compact, reliable approaches that allow the optical detection of Zn2+ across the whole brain would contribute to our current understanding of the mechanisms that underlie neurological disease pathology. We developed an engineered fluorescence protein-based nanoprobe that can spatially and temporally resolve Zn2+ in living zebrafish brain tissue. The self-assembled engineered fluorescence protein on gold nanoparticles was shown to be confined to defined locations within the brain tissue, enabling site specific studies, compared to fluorescent protein-based molecular tools, which diffuse throughout the brain tissue. Two-photon excitation microscopy confirmed the physical and photometrical stability of these nanoprobes in living zebrafish (Danio rerio) brain tissue, while the addition of Zn2+ quenched the nanoprobe fluorescence. Combining orthogonal sensing methods with our engineered nanoprobes will enable the study of imbalances in homeostatic Zn2+ regulation. The proposed bionanoprobe system offers a versatile platform to couple metal ion specific linkers and contribute to the understanding of neurological diseases. Full article
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10 pages, 3448 KiB  
Article
InGaN Laser Diodes with Etched Facets for Photonic Integrated Circuit Applications
by Krzysztof Gibasiewicz, Anna Kafar, Dario Schiavon, Kiran Saba, Łucja Marona, Eliana Kamińska and Piotr Perlin
Micromachines 2023, 14(2), 408; https://doi.org/10.3390/mi14020408 - 9 Feb 2023
Cited by 9 | Viewed by 3016
Abstract
The main objective of this work is to demonstrate and validate the feasibility of fabricating (Al, In) GaN laser diodes with etched facets. The facets are fabricated using a two-step dry and wet etching process: inductively coupled plasma—reactive ion etching in chlorine, followed [...] Read more.
The main objective of this work is to demonstrate and validate the feasibility of fabricating (Al, In) GaN laser diodes with etched facets. The facets are fabricated using a two-step dry and wet etching process: inductively coupled plasma—reactive ion etching in chlorine, followed by wet etching in tetramethylammonium hydroxide (TMAH). For the dry etching stage, an optimized procedure was used. For the wet etching step, the TMAH temperature was set to a constant value of 80 °C, and the only variable parameter was time. The time was divided into individual steps, each of 20 min. To validate the results, electro-optical parameters were measured after each step and compared with a cleaved reference, as well as with scanning electron microscope imaging of the front surface. It was determined that the optimal wet etching time was 40 min. For this time, the laser tested achieved a fully comparable threshold current (within 10%) with the cleaved reference. The described technology is an important step for the future manufacturing of photonic integrated circuits with laser diodes integrated on a chip and for ultra-short-cavity lasers. Full article
(This article belongs to the Special Issue Gallium Nitride-Based Devices)
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14 pages, 3606 KiB  
Article
An Analytical Method for Quantifying the Yields of DNA Double-Strand Breaks Coupled with Strand Breaks by γ-H2AX Focus Formation Assay Based on Track-Structure Simulation
by Yoshie Yachi, Yusuke Matsuya, Yuji Yoshii, Hisanori Fukunaga, Hiroyuki Date and Takeshi Kai
Int. J. Mol. Sci. 2023, 24(2), 1386; https://doi.org/10.3390/ijms24021386 - 10 Jan 2023
Cited by 6 | Viewed by 2480
Abstract
Complex DNA double-strand break (DSB), which is defined as a DSB coupled with additional strand breaks within 10 bp in this study, induced after ionizing radiation or X-rays, is recognized as fatal damage which can induce cell death with a certain probability. In [...] Read more.
Complex DNA double-strand break (DSB), which is defined as a DSB coupled with additional strand breaks within 10 bp in this study, induced after ionizing radiation or X-rays, is recognized as fatal damage which can induce cell death with a certain probability. In general, a DSB site inside the nucleus of live cells can be experimentally detected using the γ-H2AX focus formation assay. DSB complexity is believed to be detected by analyzing the focus size using such an assay. However, the relationship between focus size and DSB complexity remains uncertain. In this study, using Monte Carlo (MC) track-structure simulation codes, i.e., an in-house WLTrack code and a Particle and Heavy Ion Transport code System (PHITS), we developed an analytical method for qualifying the DSB complexity induced by photon irradiation from the microscopic image of γ-H2AX foci. First, assuming that events (i.e., ionization and excitation) potentially induce DNA strand breaks, we scored the number of events in a water cube (5.03 × 5.03 × 5.03 nm3) along electron tracks. Second, we obtained the relationship between the number of events and the foci size experimentally measured by the γ-H2AX focus formation assay. Third, using this relationship, we evaluated the degree of DSB complexity induced after photon irradiation for various X-ray spectra using the foci size, and the experimental DSB complexity was compared to the results estimated by the well-verified DNA damage estimation model in the PHITS code. The number of events in a water cube was found to be proportional to foci size, suggesting that the number of events intrinsically related to DSB complexity at the DNA scale. The developed method was applicable to focus data measured for various X-ray spectral situations (i.e., diagnostic kV X-rays and therapeutic MV X-rays). This method would contribute to a precise understanding of the early biological impacts of photon irradiation by means of the γ-H2AX focus formation assay. Full article
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11 pages, 2547 KiB  
Article
Silver Nanoparticle Chains for Ultra-Long-Range Plasmonic Waveguides for Nd3+ Fluorescence
by Javier Fernández-Martínez, Sol Carretero-Palacios, Pablo Molina, Jorge Bravo-Abad, Mariola O. Ramírez and Luisa E. Bausá
Nanomaterials 2022, 12(23), 4296; https://doi.org/10.3390/nano12234296 - 3 Dec 2022
Cited by 2 | Viewed by 2066
Abstract
Plasmonic waveguides have been shown to be a promising approach to confine and transport electromagnetic energy beyond the diffraction limit. However, ohmic losses generally prevent their integration at micrometric or millimetric scales. Here, we present a gain-compensated plasmonic waveguide based on the integration [...] Read more.
Plasmonic waveguides have been shown to be a promising approach to confine and transport electromagnetic energy beyond the diffraction limit. However, ohmic losses generally prevent their integration at micrometric or millimetric scales. Here, we present a gain-compensated plasmonic waveguide based on the integration of linear chains of Ag nanoparticles on an optically active Nd3+-doped solid-state gain medium. By means of dual confocal fluorescence microscopy, we demonstrate long-range optical energy propagation due to the near-field coupling between the plasmonic nanostructures and the Nd3+ ions. The subwavelength fluorescence guiding is monitored at distances of around 100 µm from the excitation source for two different emission ranges centered at around 900 nm and 1080 nm. In both cases, the guided fluorescence exhibits a strong polarization dependence, consistent with the polarization behavior of the plasmon resonance supported by the chain. The experimental results are interpreted through numerical simulations in quasi-infinite long chains, which corroborate the propagation features of the Ag nanoparticle chains at both excitation (λexc = 590 nm) and emission wavelengths. The obtained results exceed by an order of magnitude that of previous reports on electromagnetic energy transport using linear plasmonic chains. The work points out the potential of combining Ag nanoparticle chains with a small interparticle distance (~2 nm) with rare-earth-based optical gain media as ultra-long-range waveguides with extreme light confinement. The results offer new perspectives for the design of integrated hybrid plasmonic–photonic circuits based on rare-earth-activated solid-state platforms. Full article
(This article belongs to the Special Issue Nano-Optics and Nano-Optoelectronics: Challenges and Future Trends)
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9 pages, 3016 KiB  
Article
Wafer-Scale Fabrication of Silicon Film on Lithium Niobate on Insulator (LNOI)
by Yang Chen, Xiaomeng Zhao, Zhongxu Li, Xinjian Ke, Chengli Wang, Min Zhou, Wenqin Li, Kai Huang and Xin Ou
Crystals 2022, 12(10), 1477; https://doi.org/10.3390/cryst12101477 - 18 Oct 2022
Cited by 4 | Viewed by 3950
Abstract
Hybrid integration of silicon photonics with lithium niobate (LN) devices provides a promising route to enable an excellent modulation performance in silicon photonic integrated circuits. To realize this purpose, a substrate containing a Si film on an LNOI substrate, called Si on the [...] Read more.
Hybrid integration of silicon photonics with lithium niobate (LN) devices provides a promising route to enable an excellent modulation performance in silicon photonic integrated circuits. To realize this purpose, a substrate containing a Si film on an LNOI substrate, called Si on the LNOI structure, was analyzed and fabricated. The mode propagation properties in the Si-on-LNOI structure were simulated in detail and a vertical adiabatic coupler (VAC) between the Si waveguide and LN waveguide was simulated to help in the determination of the dimension of this structure. A 4-inch wafer-scale Si on an LNOI hybrid structure was fabricated through the ion-cut process. This structure has a single-crystalline quality, high thickness uniformity, smooth surface, and sharp bonding interface, which are practical for realizing low loss and high coupling efficiency. Full article
(This article belongs to the Topic Optoelectronic Materials)
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18 pages, 882 KiB  
Article
Two-Photon Polarizability of Ba+ Ion: Control of Spin-Mixing Processes in an Ultracold 137Ba+87Rb Mixture
by Arghya Das, Anal Bhowmik, Narendra Nath Dutta and Sonjoy Majumder
Atoms 2022, 10(4), 109; https://doi.org/10.3390/atoms10040109 - 3 Oct 2022
Cited by 2 | Viewed by 2116
Abstract
In this work, we present a scheme of a two-photon interaction to calculate magic wavelengths for the 62S12 − 52D32,52 clock transitions of Ba+ ion employing the relativistic coupled-cluster method. These [...] Read more.
In this work, we present a scheme of a two-photon interaction to calculate magic wavelengths for the 62S12 − 52D32,52 clock transitions of Ba+ ion employing the relativistic coupled-cluster method. These magic wavelengths can be essential inputs to achieve better accuracy in the future ionic clock experiments. In this paper, we further show an application of a two-photon interaction to the spin-mixing processes, |0,0|+1,1 and |0,0|1,+1, of an ultra-cold spin-1 mixture of 137Ba+ ions and 87Rb atoms. We determine the protocols for selecting these spin-mixing oscillations by changing the strength and frequencies of the externally applied magnetic field and laser beams, respectively. Full article
(This article belongs to the Section Atom Based Quantum Technology)
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8 pages, 426 KiB  
Article
Shake-Off Process in Non-Sequential Single-Photon Double Ionization of Closed-Shell Atomic Targets
by Anatoli S. Kheifets
Atoms 2022, 10(3), 89; https://doi.org/10.3390/atoms10030089 - 7 Sep 2022
Cited by 12 | Viewed by 2886
Abstract
Amusia and Kheifets in 1984 introduced a Green’s function formalism to describe the effect of many-electron correlation on the ionization spectra of atoms. Here, we exploit this formalism to model the shake-off (SO) process, leading to the non-sequential single-photon two-electron ionization (double photoionization—DPI) [...] Read more.
Amusia and Kheifets in 1984 introduced a Green’s function formalism to describe the effect of many-electron correlation on the ionization spectra of atoms. Here, we exploit this formalism to model the shake-off (SO) process, leading to the non-sequential single-photon two-electron ionization (double photoionization—DPI) of closed-shell atomic targets. We separate the SO process from another knock-out (KO) mechanism of DPI and show the SO prevalence away from the DPI threshold. We use this kinematic regime to validate our model by making a comparison with more elaborate techniques, such as convergent and time-dependent close coupling. We also use our model to evaluate the attosecond time delay associated with the SO process. Typically, the SO is very fast, taking only a few attoseconds to complete. However, it can take much longer in the DPI of strongly correlated systems, such as the H ion as well as the subvalent shells of the Ar and Xe atoms and Cl ion. Full article
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13 pages, 1780 KiB  
Article
Ligation Motifs in Zinc-Bound Sulfonamide Drugs Assayed by IR Ion Spectroscopy
by Davide Corinti, Barbara Chiavarino, Philippe Maitre, Maria Elisa Crestoni and Simonetta Fornarini
Molecules 2022, 27(10), 3144; https://doi.org/10.3390/molecules27103144 - 14 May 2022
Cited by 2 | Viewed by 2427
Abstract
The sulfonamide–zinc ion interaction, performing a key role in various biological contexts, is the focus of the present study, with the aim of elucidating ligation motifs in zinc complexes of sulfa drugs, namely sulfadiazine (SDZ) and sulfathiazole (STZ), in a perturbation-free environment. To [...] Read more.
The sulfonamide–zinc ion interaction, performing a key role in various biological contexts, is the focus of the present study, with the aim of elucidating ligation motifs in zinc complexes of sulfa drugs, namely sulfadiazine (SDZ) and sulfathiazole (STZ), in a perturbation-free environment. To this end, an approach is exploited based on mass spectrometry coupled with infrared multiple photon dissociation (IRMPD) spectroscopy backed by quantum chemical calculations. IR spectra of Zn(H2O+SDZ−H)+ and Zn(H2O+STZ−H)+ ions are consistent with a three-coordinate zinc complex, where ZnOH+ binds to the uncharged sulfonamide via N(heterocycle) and O(sulfonyl) donor atoms. Alternative prototropic isomers Zn(OH2)(SDZ−H)+ and Zn(OH2)(STZ−H)+ lie 63 and 26 kJ mol−1 higher in free energy, respectively, relative to the ground state Zn(OH)(SDZ)+ and Zn(OH)(STZ)+ species and do not contribute to any significant extent in the sampled population. Full article
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