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10.3
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Nanomaterials
Special Issues
Synthesis and Theory of Nanoscale Architectures
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Synthesis and Theory of Nanoscale Architectures

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: 20 January 2027 | Viewed by 3488

Editors

Prof. Dr. Jianzhi Gao

E-Mail Website
Guest Editor
School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710119, China
Interests: novel 2D nanomaterials; molecular self-assembly; scanning tunneling microscope; electrocatalysis
Special Issues, Collections and Topics in MDPI journals
Dr. Xin Zhang

E-Mail Website
Guest Editor
School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710119, China
Interests: organic topological materials; atomic manipulation; molecular self-assembly; scanning tunneling microscope
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The synthesis and theoretical understanding of nanoscale architectures represent a foundational challenge in advancing modern nanoscience and nanotechnology. Precise control over the formation and properties of nanostructures is essential for innovations in fields such as catalysis, quantum materials, nanoelectronics, and sustainable energy systems.

We are pleased to invite your contributions to this Special Issue, which focuses on the integration of experimental synthesis and theoretical modeling of nanoscale architectures. We seek to compile a focused collection that advances this interdisciplinary frontier.

This Special Issue aims to highlight recent advances in the design, fabrication, and theoretical modeling of well-defined nanoscale systems. Contributions that bridge experimental synthesis with computational insights are especially encouraged.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:

  • On-surface synthesis and molecular self-assembly;
  • Theory and simulation of growth kinetics, electronic structure, and reaction mechanisms at the nanoscale;
  • Design of functional nanoscale architectures for catalytic, optoelectronic, thermoelectronic, or quantum applications.

We look forward to receiving your contributions.

Prof. Dr. Jianzhi Gao
Dr. Xin Zhang
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • low-dimensional nanomaterials
  • on-surface synthesis
  • theory and simulation
  • scanning tunneling microscope
  • surface and interface

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (4 papers)

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Research

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19 pages, 4329 KB  
Article
Influence of Spirulina and Chlorella Biomass on the Structure and Transport Properties of Electrospun PVA-Based Nanofiber Mats
by Margarita Neznakomova, Boris Mahltig, Mehmet Şen and Dilyana Gospodinova
Nanomaterials 2026, 16(15), 929; https://doi.org/10.3390/nano16150929 - 28 Jul 2026
Viewed by 330
Abstract
Electrospun poly(vinyl alcohol) (PVA) nanofibrous mats containing Spirulina or Chlorella biomass were deposited directly onto a woven cotton fabric to produce fabric–nanomat composites. The effects of the microalgal species on the physicochemical properties of the electrospinning solutions, nanofiber morphology, nanomat development, surface porosity, [...] Read more.
Electrospun poly(vinyl alcohol) (PVA) nanofibrous mats containing Spirulina or Chlorella biomass were deposited directly onto a woven cotton fabric to produce fabric–nanomat composites. The effects of the microalgal species on the physicochemical properties of the electrospinning solutions, nanofiber morphology, nanomat development, surface porosity, and through-plane transport properties were comparatively investigated. The incorporation of either biomass increased the viscosity, electrical conductivity, and surface tension of the PVA solution, indicating interactions between the microalgal components and the polymer matrix. FTIR analysis showed that the nanomats largely retained the characteristic absorption bands of neat PVA, with minor spectral features consistent with the incorporated biomass. SEM observations revealed continuous, bead-free nanofibers without visible surface defects. The average fiber diameters were 192 ± 34 nm for PVA/Spirulina and 173 ± 39 nm for PVA/Chlorella. The PVA/Chlorella system produced thicker nanomats, whereas the PVA/Spirulina system exhibited greater projected-area expansion during prolonged electrospinning. Surface porosity was significantly higher for PVA/Spirulina nanomats (57.54 ± 1.34%) than for PVA/Chlorella nanomats (52.69 ± 1.49%). Correspondingly, the PVA/Spirulina composites exhibited higher air permeability, whereas both systems showed comparable relative water vapor permeability. These results demonstrate that the type of microalgal biomass influences nanomat development, morphology, porosity, and air permeability while having a limited effect on relative water vapor permeability, providing a basis for the development of functional textile and filtration-related materials. Full article
(This article belongs to the Special Issue Synthesis and Theory of Nanoscale Architectures)
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11 pages, 4161 KB  
Article
Phonon Transport Mechanism of Strain-Enhanced Lattice Thermal Conductivity in Penta-NiAs2 Monolayer
by Yuqi Zeng, Hongmei Zheng, Linjie Xu, Wenyi Wang, Yi Chen, Ling Pu, Chuanfu Li, Hao Sui, Yangshun Lan and Honggang Zhang
Nanomaterials 2026, 16(13), 828; https://doi.org/10.3390/nano16130828 - 6 Jul 2026
Viewed by 516
Abstract
Pentagonal NiAs2 is a low-symmetry two-dimensional material relevant to nanoelectronic and thermoelectric applications, but its low lattice thermal conductivity (κ) may limit heat dissipation in device-related scenarios. In this work, the strain-dependent lattice thermal transport of monolayer penta-NiAs2 is [...] Read more.
Pentagonal NiAs2 is a low-symmetry two-dimensional material relevant to nanoelectronic and thermoelectric applications, but its low lattice thermal conductivity (κ) may limit heat dissipation in device-related scenarios. In this work, the strain-dependent lattice thermal transport of monolayer penta-NiAs2 is investigated using first-principles calculations combined with the phonon Boltzmann transport equation. The lattice thermal conductivity increases monotonically with tensile strain. Mode-resolved analysis shows that this enhancement mainly originates from the selective reinforcement of the out-of-plane acoustic ZA branch, rather than from a uniform increase in all phonon branches. Tensile strain weakens low-frequency anharmonicity, suppresses phonon scattering, and prolongs the ZA phonon lifetime. Meanwhile, the modified ZA dispersion increases its group velocity, further enhancing its contribution to heat transport. The reduced group velocities of the TA, LA, and most optical branches further limit their contributions to thermal conductivity. The results reveal a ZA-phonon-mediated mechanism for strain-enhanced thermal transport in penta-NiAs2 and provide guidance for tuning phonon transport in pentagonal two-dimensional materials. Full article
(This article belongs to the Special Issue Synthesis and Theory of Nanoscale Architectures)
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11 pages, 6820 KB  
Article
Chiral Self-Assembly and Chiral Separation of Ext-TEB Molecules on Bi(111)
by Lei Liu, Zheng Wei, Min-Long Tao, Kai Sun, Ming-Xia Shi and Jun-Zhong Wang
Nanomaterials 2026, 16(7), 399; https://doi.org/10.3390/nano16070399 - 26 Mar 2026
Viewed by 621
Abstract
The two-dimensional chiral self-assembly and chiral separation of achiral Ext-TEB molecules on a Bi(111) surface were investigated using low-temperature scanning tunneling microscopy (LT-STM). At low coverage, the molecules self-assembled into chiral clusters. As the coverage increased, a monolayer film with a non-edge-sharing honeycomb [...] Read more.
The two-dimensional chiral self-assembly and chiral separation of achiral Ext-TEB molecules on a Bi(111) surface were investigated using low-temperature scanning tunneling microscopy (LT-STM). At low coverage, the molecules self-assembled into chiral clusters. As the coverage increased, a monolayer film with a non-edge-sharing honeycomb structure was formed. This supramolecular structure exhibited organizational chirality, accompanied by chiral separation. Upon annealing, part of the non-edge-sharing honeycomb structure transformed into a close-packed structure, while retaining the organizational chirality, supramolecular chirality, and pronounced chiral separation. Furthermore, applying a higher bias was found to induce a transition in the electronic state of the non-edge-sharing honeycomb structure, converting it into an edge-sharing honeycomb configuration. This study reveals that the chirality of 1,3,5-tris(4-ethynylphenyl) benzene (Ext-TEB) arises from the rotation of the side-chain phenyl rings, which is induced by the rotation of the molecular axis relative to the substrate lattice. This work presents a strategy for the preparation of chiral nanostructures from achiral molecules due to the spontaneous chiral symmetry generation. Full article
(This article belongs to the Special Issue Synthesis and Theory of Nanoscale Architectures)
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Review

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23 pages, 24139 KB  
Review
Light-Driven On-Surface Synthesis: Mechanisms, Strategies, and Architectures
by Yinghui Fu, Ying Han, Jiuan Gong, Jiahui Li, Yiwen Wang, Chao Yan, Rengang Wan, Xin Zhang and Jianzhi Gao
Nanomaterials 2026, 16(9), 534; https://doi.org/10.3390/nano16090534 - 28 Apr 2026
Viewed by 1458
Abstract
Molecular on-surface photochemistry has emerged as a promising alternative to thermal activation for fabricating low-dimensional carbon-based nanomaterials, offering unique advantages such as non-thermal initiation and high chemoselectivity. Controlling the selectivity and efficiency of on-surface photoreactions remains challenging due to the complex interplay among [...] Read more.
Molecular on-surface photochemistry has emerged as a promising alternative to thermal activation for fabricating low-dimensional carbon-based nanomaterials, offering unique advantages such as non-thermal initiation and high chemoselectivity. Controlling the selectivity and efficiency of on-surface photoreactions remains challenging due to the complex interplay among molecular excitation pathways, substrate properties, and reaction conditions. This review briefly summarizes recent advances in light-driven on-surface synthesis under ultra-high-vacuum conditions. We focus on molecular photoexcitation pathways that can be probed by scanning tunneling microscopy and spectroscopy (STM and STS). Studies of light-driven reactions in three categories are overviewed, i.e., dehalogenative C-C coupling, [2+2] and [4+4] cycloadditions, and photoisomerization. Typical strategies for tuning reactivity are exemplified, including molecular pre-organization via self-assembly, surface passivation, and wavelength/polarization control. The summary of successful case studies may not only facilitate the fundamental understanding of on-surface photochemistry but also inspire the design of functional low-dimensional architectures and light-responsive molecular devices. Full article
(This article belongs to the Special Issue Synthesis and Theory of Nanoscale Architectures)
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