Special Issue "Computational Quantum Physics and Chemistry of Nanomaterials"

A special issue of Nanomaterials (ISSN 2079-4991).

Deadline for manuscript submissions: 15 February 2020.

Special Issue Editor

Prof. Mojmír ?ob
E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
Interests: computational materials science; physics and chemistry of condensed matter; ab initio studies of solids with extended defects; positron annihilation studies; materials design; multi-scale modeling

Special Issue Information

Dear Colleagues,

Nanomaterials become more and more important both in basic research and in applications. Some properties may be understood only at the level of the quantum-mechanical study of these materials. The purpose of this Special Issue is to advance our fundamental understanding of the structure and technologically important properties of nanomaterials with the help of computational quantum solid-state physics and chemistry. There is no doubt that quantum-mechanical approaches are indispensable in comprehensive studies of nanomaterials and will be more and more crucial in the future. Of course, this field is too extensive and too diverse to be described in a single volume. Nevertheless, this Special Issue should provide at least a partial snapshot of the state-of-the-art of computational quantum-mechanical studies of nanomaterials, cover some recent advances and problems, and discuss promising future directions in this field.

All researchers working in the field are cordially invited to contribute with original research papers or reviews to this Special Issue, reporting on all aspects of nanomaterials studied with the help of quantum-mechanical methods, possibly (but not necessarily) combined with other simulation approaches. Studies on magnetic, electronic, thermodynamic, and other properties including the stabilization of nanocrystalline structures as well as on the computational design of new technologically promising nanomaterials will be highly appreciated.

Prof. Mojmír Šob
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.cnfortiles.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 papers will be 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 100 words) can be sent to the Editorial Office for announcement on this website.

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-blind 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 monthly 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 2000 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

  • Computational quantum physics
  • Computational quantum chemistry
  • Quantum-mechanical simulations
  • Ab initio (first-principles) calculations
  • Nanomaterials
  • Nanoalloys
  • Nanoparticles

Published Papers (4 papers)

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Research

Open AccessCommunication
Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy
Nanomaterials 2020, 10(1), 59; https://doi.org/10.3390/nano10010059 - 26 Dec 2019
Abstract
Using first-principles methods, we investigate the effect of Al on the generalized stacking fault energy of face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy as a function of temperature. Upon Al addition or temperature increase, the intrinsic and extrinsic stacking fault energies increase, whereas the [...] Read more.
Using first-principles methods, we investigate the effect of Al on the generalized stacking fault energy of face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy as a function of temperature. Upon Al addition or temperature increase, the intrinsic and extrinsic stacking fault energies increase, whereas the unstable stacking fault and unstable twinning fault energies decrease monotonously. The thermodynamic expression for the intrinsic stacking fault energy in combination with the theoretical Gibbs energy difference between the hexagonal close packed (hcp) and fcc lattices allows one to determine the so-called hcp-fcc interfacial energy. The results show that the interfacial energy is small and only weakly dependent on temperature and Al content. Two parameters are adopted to measure the nano-twinning ability of the present high-entropy alloys (HEAs). Both measures indicate that the twinability decreases with increasing temperature or Al content. The present study provides systematic theoretical plasticity parameters for modeling and designing high entropy alloys with specific mechanical properties. Full article
(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)
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Open AccessCommunication
Mixed-Solvent Polarity-Assisted Phase Transition of Cesium Lead Halide Perovskite Nanocrystals with Improved Stability at Room Temperature
Nanomaterials 2019, 9(11), 1537; https://doi.org/10.3390/nano9111537 - 30 Oct 2019
Abstract
Cesium lead halide perovskite nanocrystals (NCs) have attracted enormous interest in light-emitting diode, photodetector and low-threshold lasing application in terms of their unique optical and electrical performance. However, little attention has been paid to other structures associated with CsPbBr3, such as [...] Read more.
Cesium lead halide perovskite nanocrystals (NCs) have attracted enormous interest in light-emitting diode, photodetector and low-threshold lasing application in terms of their unique optical and electrical performance. However, little attention has been paid to other structures associated with CsPbBr3, such as CsPb2Br5. Herein, we realize a facile method to prepare dual-phase NCs with improved stability against polar solvents by replacing conventional oleylamine with cetyltrimethyl ammonium bromide (CTAB) in the reprecipitation process. The growth of NCs can be regulated with different ratios of toluene and ethanol depending on solvent polarity, which not only obtains NCs with different sizes and morphologies, but also controls phase transition between orthorhombic CsPbBr3 and tetragonal CsPb2Br5. The photoluminescence (PL) and defect density calculated exhibit considerable solvent polarity dependence, which is ascribed to solvent polarity affecting the ability of CTAB to passivate surface defects and improve stoichiometry in the system. This new synthetic method of perovskite material will be helpful for further studies in the field of lighting and detectors. Full article
(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)
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Open AccessArticle
Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight
Nanomaterials 2019, 9(10), 1420; https://doi.org/10.3390/nano9101420 - 04 Oct 2019
Abstract
A theoretical insight into the structural evolution of AlN atomic clusters and the chemisorption of several common alloying elements on a large cluster has been performed in the framework of state-of-the-art density functional theory calculations. We report the findings that the longitudinal growth [...] Read more.
A theoretical insight into the structural evolution of AlN atomic clusters and the chemisorption of several common alloying elements on a large cluster has been performed in the framework of state-of-the-art density functional theory calculations. We report the findings that the longitudinal growth takes precedence during the early stage of structural evolution of small AlN clusters, when the longitudinal dimension becomes stable, the AlN cluster proceeds with cross-growth and blossoms into the large-size Al60N60. Upon the growth of clusters, the structures tend to become well-knit gradually. As for the evolution of electronic structures of AlN clusters through the HSE06 calculations, the density of states curves become more and more nondiscrete with the atomic structures evolving from small to large size and tend to resemble that of the Wurtzite AlN. The chemisorption characteristics of the large Al60N60 cluster towards different elements such as Al, N, Fe and Cu are also theoretically unveiled, in which it is interestingly found that the N and Cu atoms are likely to be adsorbed similarly at the growth edge position of the Al60N60 cluster and the density of states curves of these two chemisorption systems near the Fermi level also show some interesting similarities. Full article
(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)
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Open AccessArticle
A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations
Nanomaterials 2019, 9(9), 1251; https://doi.org/10.3390/nano9091251 - 03 Sep 2019
Abstract
Understanding the reaction initiation of energetic single crystals under external stimuli is a long-term challenge in the field of high energy density materials. Herewith, we developed an ab initio molecular dynamics method based on the multiscale shock technique (MSST) and reported the reaction [...] Read more.
Understanding the reaction initiation of energetic single crystals under external stimuli is a long-term challenge in the field of high energy density materials. Herewith, we developed an ab initio molecular dynamics method based on the multiscale shock technique (MSST) and reported the reaction initiation mechanism by performing large-scale simulations for the sensitive explosive benzotrifuroxan (BTF), insensitive explosive triaminotrinitrobenzene (TATB), four polymorphs of hexanitrohexaazaisowurtzitane (CL-20) pristine crystals and five novel CL-20 cocrystals. A theoretical indicator, tinitiation, the delay of decomposition reaction under shock, was proposed to characterize the shock sensitivity of energetic single crystal, which was proved to be reliable and satisfactorily consistent with experiments. We found that it was the coupling of heat and pressure that drove the shock reaction, wherein the vibrational spectra, the specific heat capacity, as well as the strength of the trigger bonds were the determinants of the shock sensitivity. The intermolecular hydrogen bonds were found to effectively buffer the system from heating, thereby delaying the decomposition reaction and reducing the shock sensitivity of the energetic single crystal. Theoretical rules for synthesizing novel energetic materials with low shock sensitivity were given. Our work is expected to provide a useful reference for the understanding, certifying and adjusting of the shock sensitivity of novel energetic materials. Full article
(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)
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