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Nanomaterials
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Computational and Spectroscopic Studies on Metal Nanoparticles
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Computational and Spectroscopic Studies on Metal Nanoparticles

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Nanophotonics Materials and Devices".

Deadline for manuscript submissions: closed (3 August 2021) | Viewed by 16924

Special Issue Editor

Prof. Dr. Maurizio Muniz-Miranda

E-Mail Website1 Website2
Guest Editor
Department of Chemistry, University of Florence, Via Lastruccia 3, I-50019 Sesto Fiorentino, Italy
Interests: metal nanoparticles; Raman spectroscopy; SERS; laser ablation in liquid; nanomedicine; heterogeneous catalysis; computational chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metal nanoparticles represent a bridge between single atoms and bulk materials, presenting peculiar chemical and optical properties, along with potential applications in many fields, especially in catalysis and biomedicine. Under irradiation with an appropriate electromagnetic wave, the conduction electrons do not oscillate freely because they are trapped in the nanometric size of the metal particles, which exhibit collective excitations called “localized plasmons”. These latter are needed to promote enhancements for both the Raman signal and the fluorescence emission of molecules adhering to the metal surface, when the exciting radiation wavelengths match those of the plasmon bands. Hence, Raman enhancements up to 107 factors are generally observed for molecules adsorbed on silver or gold nanoparticles in the SERS (surface-enhanced Raman scattering) measurements. When, instead, metal particles have sizes below about 2 nm, they do not have metallic properties owing to the existence of discrete electronic energy levels and the loss of overlapping electronic bands. These particles exhibit a typical quantum size behavior, with optical and electronic properties different from those relative to plasmons. Different computational approaches can be employed to analyze the spectroscopic properties of these different systems, mainly by adopting the density functional theory (DFT) and its time-dependent extension (TD-DFT).

Prof. Dr. Maurizio Muniz-Miranda
Guest Editor

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Keywords

  • metal nanoparticles
  • Raman scattering
  • absorption spectra
  • fluorescence
  • computational approaches
  • (TD)DFT

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Published Papers (5 papers)

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Research

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13 pages, 7867 KiB  
Article
Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study
by Cristina Gellini, Marina Macchiagodena and Marco Pagliai
Nanomaterials 2021, 11(4), 860; https://doi.org/10.3390/nano11040860 - 27 Mar 2021
Cited by 2 | Viewed by 2623
Abstract
The knowledge of the adsorption geometry of an analyte on a metal substrate employed in surface enhanced Raman scattering (SERS) spectroscopy is important information for the correct interpretation of experimental data. The adsorption geometry of alizarin on silver nanoparticles was studied through ab [...] Read more.
The knowledge of the adsorption geometry of an analyte on a metal substrate employed in surface enhanced Raman scattering (SERS) spectroscopy is important information for the correct interpretation of experimental data. The adsorption geometry of alizarin on silver nanoparticles was studied through ab initio calculations in the framework of density functional theory (DFT) by modeling alizarin taking into account all the different charged species present in solution as a function of pH. The calculations allowed a faithful reproduction of the measured SERS spectra and to elucidate the adsorption geometry of this dye on the silver substrate. Full article
(This article belongs to the Special Issue Computational and Spectroscopic Studies on Metal Nanoparticles)
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15 pages, 2410 KiB  
Article
Chitosan-Stabilized Noble Metal Nanoparticles: Study of their Shape Evolution and Post-Functionalization Properties
by Massimo Ottonelli, Stefania Zappia, Anna Demartini and Marina Alloisio
Nanomaterials 2020, 10(2), 224; https://doi.org/10.3390/nano10020224 - 28 Jan 2020
Cited by 16 | Viewed by 2855
Abstract
Noble metal anisotropic nanostructures have achieved a growing interest in both academic and industrial domains mostly because of their shape-dependent plasmonic properties in the near-infrared region. In this paper, gold and gold-silver anisotropic nanostructures were synthesized in very high shape-yields through a wet, [...] Read more.
Noble metal anisotropic nanostructures have achieved a growing interest in both academic and industrial domains mostly because of their shape-dependent plasmonic properties in the near-infrared region. In this paper, gold and gold-silver anisotropic nanostructures were synthesized in very high shape-yields through a wet, seed-mediated approach based on the use of nearly spherical silver nanoparticles as seeds and chitosan as stabilizing agent. Two chitosans of different origin and molecular properties were selected for the synthetic pathway, leading to the formation of variously sized and shaped end products. In detail, quite homogeneous nanoplatelets of about 25-nm size and 7-nm thickness or nearly spherical, highly porous nanocages of about 50-nm size were obtained, depending on the type of polysaccharide employed. The shape transition towards anisotropic morphologies occurred through a slow, spontaneous process, in which the chitosan nature seemed to play a key role. As expected, both nanoplatelets and nanocages exhibit shape-dependent plasmonic features and surface properties tunable for a variety of application fields. To prove this point, the nanostructures were successfully post-functionalized with poly(10,12-pentacosadiynoic acid) (PCDA), a carboxylic-endowed diacetylene able to anchor on noble metal substrates, to obtain versatile, chromic platforms suitable for sensing and spectroscopic purposes. Full article
(This article belongs to the Special Issue Computational and Spectroscopic Studies on Metal Nanoparticles)
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9 pages, 2666 KiB  
Article
Gold Film over SiO2 Nanospheres—New Thermally Resistant Substrates for Surface-Enhanced Raman Scattering (SERS) Spectroscopy
by Karel Kouba, Jan Proška and Marek Procházka
Nanomaterials 2019, 9(10), 1426; https://doi.org/10.3390/nano9101426 - 9 Oct 2019
Cited by 5 | Viewed by 2801
Abstract
Surface-enhanced Raman scattering (SERS) sensors are constructed from metallic plasmonic nanostructures providing high sensitivity and spectral reproducibility. In many cases, irradiation of the SERS substrate by the laser beam leads to an increase of the local temperature and consequently to thermal degradation of [...] Read more.
Surface-enhanced Raman scattering (SERS) sensors are constructed from metallic plasmonic nanostructures providing high sensitivity and spectral reproducibility. In many cases, irradiation of the SERS substrate by the laser beam leads to an increase of the local temperature and consequently to thermal degradation of metallic nanostructure itself and/or adsorbed analyte. We report here a “bottom-up” technique to fabricate new thermally resistant gold “film over nanosphere” (FON) substrates for SERS. We elaborated the simple and straightforward method of preparation of homogeneously and closely packed monolayer of SiO2 nanoparticles (50 nm in diameter) and covered it by a thin (20 nm) layer of magnetron-sputtered gold. The spectral testing using biologically important molecules (methylene blue, cationic porphyrin, and fungicide 1-methyl-1H-benzimidazole-2-thiol) proved a sensitivity and reproducibility of our AuSiO2 substrates. The main advantage of such SERS-active substrates is high thermal stability and low intensity of background and signal of graphitic carbon. Full article
(This article belongs to the Special Issue Computational and Spectroscopic Studies on Metal Nanoparticles)
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12 pages, 652 KiB  
Article
A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles
by Isabel López-Tocón, Samuel Valdivia, Juan Soto, Juan Carlos Otero, Francesco Muniz-Miranda, Maria Cristina Menziani and Maurizio Muniz-Miranda
Nanomaterials 2019, 9(9), 1211; https://doi.org/10.3390/nano9091211 - 28 Aug 2019
Cited by 33 | Viewed by 5406
Abstract
A Surface-Enhanced Raman Scattering (SERS) spectrum of 4-cyanopyridine (4CNPy) was recorded on silver plasmonic nanoparticles and analyzed by using Density Functional Theory (DFT) calculations. Two simple molecular models of the metal–4CNPy surface complex with a single silver cation or with a neutral dimer [...] Read more.
A Surface-Enhanced Raman Scattering (SERS) spectrum of 4-cyanopyridine (4CNPy) was recorded on silver plasmonic nanoparticles and analyzed by using Density Functional Theory (DFT) calculations. Two simple molecular models of the metal–4CNPy surface complex with a single silver cation or with a neutral dimer (Ag+–4CNPy, Ag2–4CNPy), linked through the two possible interacting sites of 4CNPy (aromatic nitrogen, N, and nitrile group, CN), were considered. The calculated vibrational wavenumbers and intensities of the adsorbate and the isolated species are compared with the experimental Raman and SERS results. The analysis of the DFT predictions and the experimental data indicates that 4CNPy adsorbs preferentially on neutral/charged active sites of the silver nanoparticles through the nitrogen atom of the aromatic ring with a perpendicular orientation. Full article
(This article belongs to the Special Issue Computational and Spectroscopic Studies on Metal Nanoparticles)
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Review

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13 pages, 3884 KiB  
Review
Computational Approaches to the Electronic Properties of Noble Metal Nanoclusters Protected by Organic Ligands
by Francesco MUNIZ-MIRANDA
Nanomaterials 2021, 11(9), 2409; https://doi.org/10.3390/nano11092409 - 16 Sep 2021
Cited by 5 | Viewed by 2452
Abstract
Organometallic nanoparticles composed by metal cores with sizes under two nanometers covered with organic capping ligands exhibit intermediate properties between those of atoms and molecules on one side, and those of larger metal nanoparticles on the other. In fact, these particles do not [...] Read more.
Organometallic nanoparticles composed by metal cores with sizes under two nanometers covered with organic capping ligands exhibit intermediate properties between those of atoms and molecules on one side, and those of larger metal nanoparticles on the other. In fact, these particles do not show a peculiar metallic behavior, characterized by plasmon resonances, but instead they have nonvanishing band-gaps, more along molecular optical properties. As a consequence, they are suitable to be described and investigated by computational approaches such as those used in quantum chemistry, for instance those based on the time-dependent density functional theory (TD-DFT). Here, I present a short review of the research performed from 2014 onward at the University of Modena and Reggio Emilia (Italy) on the TD-DFT interpretation of the electronic spectra of different organic-protected gold and/or silver nanoclusters. Full article
(This article belongs to the Special Issue Computational and Spectroscopic Studies on Metal Nanoparticles)
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