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

Deadline for manuscript submissions: closed (30 September 2020) | Viewed by 40919

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Special Issue Editor

Prof. Mojmír Šob

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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.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 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 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 2900 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 (12 papers)

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Editorial

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2 pages, 176 KiB

Open AccessEditorial

Editorial for the Special Issue on Computational Quantum Physics and Chemistry of Nanomaterials

by Mojmír Šob

Nanomaterials 2020, 10(12), 2395; https://doi.org/10.3390/nano10122395 - 30 Nov 2020

Viewed by 1353

Abstract

Nanomaterials have become increasingly important both in basic research and in applications [...] Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

Research

Jump to: Editorial

13 pages, 8758 KiB

Open AccessArticle

First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al₆₀N₆₀ Nanoclusters

by Qi Liang, Xi Nie, Wenzheng Du, Pengju Zhang, Lin Wan, Rajeev Ahuja, Jing Ping and Zhao Qian

Nanomaterials 2020, 10(11), 2156; https://doi.org/10.3390/nano10112156 - 29 Oct 2020

Cited by 2 | Viewed by 1568

Abstract

In this work, we use the first-principles method to study in details the characteristics of the adsorption of hazardous NO₂, NO, CO₂, CO and SO₂ gas molecules by pure and heteroatom (Ti, Si, Mn) modified Al₆₀N₆₀ nanoclusters. It is found that the pure Al₆₀N₆₀ cluster is not sensitive to CO. When NO₂, NO, CO₂, CO and SO₂ are adsorbed on Al₆₀N₆₀ cluster’stop.b, edge.a_p, edge.a_h, edge.a_p andedge.a_h sites respectively, the obtained configuration is the most stable for each gas. Ti, Si and Mn atoms prefer to stay on the top sites of Al₆₀N₆₀ cluster when these heteroatoms are used to modify the pure clusters. The adsorption characteristics of above hazardous gas molecules on these hetero-atom modified nanoclusters are also revealed. It is found that when Ti-Al₆₀N₆₀ cluster adsorbs CO and SO₂, the energy gap decreases sharply and the change rate of gap is 62% and 50%, respectively. The Ti-modified Al₆₀N₆₀ improves the adsorption sensitivity of the cluster to CO and SO₂. This theoretical work is proposed to predict and understand the basic adsorption characteristics of AlN-based nanoclusters for hazardous gases, which will help and guide researchers to design better nanomaterials for gas adsorption or detection. Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

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18 pages, 3373 KiB

Open AccessArticle

Twin Domain Structure in Magnetically Doped Bi₂Se₃ Topological Insulator

by Jakub Šebesta, Karel Carva, Dominik Kriegner and Jan Honolka

Nanomaterials 2020, 10(10), 2059; https://doi.org/10.3390/nano10102059 - 19 Oct 2020

Cited by 2 | Viewed by 2681

Abstract

Twin domains are naturally present in the topological insulator Bi

_{2}

_{3}

and strongly affect its properties. While studies of their behavior in an otherwise ideal Bi

_{2}

_{3}

structure exist, little is known about their possible interaction with other defects. [...] Read more.

Twin domains are naturally present in the topological insulator Bi

_{2}

_{3}

and strongly affect its properties. While studies of their behavior in an otherwise ideal Bi

_{2}

_{3}

structure exist, little is known about their possible interaction with other defects. Extra information is needed, especially for the case of an artificial perturbation of topological insulator states by magnetic doping, which has attracted a lot of attention recently. Employing ab initio calculations based on a layered Green’s function formalism, we study the interaction between twin planes in Bi

_{2}

_{3}

. We show the influence of various magnetic and nonmagnetic chemical defects on the twin plane formation energy and discuss the related modification of their distribution. Furthermore, we examine the change of the dopants’ magnetic properties at sites in the vicinity of a twin plane, and the dopants’ preference to occupy such sites. Our results suggest that twin planes repel each other at least over a vertical distance of 3–4 nm. However, in the presence of magnetic Mn or Fe defects, a close twin plane placement is preferred. Furthermore, calculated twin plane formation energies indicate that in this situation their formation becomes suppressed. Finally, we discuss the influence of twin planes on the surface band gap. Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

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23 pages, 3295 KiB

Open AccessArticle

Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells

by Md Al Mamunur Rashid, Dini Hayati, Kyungwon Kwak and Jongin Hong

Nanomaterials 2020, 10(5), 914; https://doi.org/10.3390/nano10050914 - 9 May 2020

Cited by 55 | Viewed by 4667

Abstract

Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (J_sc) and open circuit voltage (V_oc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO₂)₉ anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs. Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

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15 pages, 1917 KiB

Open AccessArticle

Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles

by Svatava Polsterová, Martin Friák, Monika Všianská and Mojmír Šob

Nanomaterials 2020, 10(4), 767; https://doi.org/10.3390/nano10040767 - 16 Apr 2020

Cited by 4 | Viewed by 2469

Abstract

We present a quantum-mechanical study of silver decahedral nanoclusters and nanoparticles containing from 1 to 181 atoms in their static atomic configurations corresponding to the minimum of the ab initio computed total energies. Our thermodynamic analysis compares T = 0 K excess energies (without any excitations) obtained from a phenomenological approach, which mostly uses bulk-related properties, with excess energies from ab initio calculations of actual nanoclusters/nanoparticles. The phenomenological thermodynamic modeling employs (i) the bulk reference energy, (ii) surface energies obtained for infinite planar (bulk-related) surfaces and (iii) the bulk atomic volume. We show that it can predict the excess energy (per atom) of nanoclusters/nanoparticles containing as few as 7 atoms with the error lower than 3%. The only information related to the nanoclusters/nanoparticles of interest, which enters the phenomenological modeling, is the number of atoms in the nanocluster/nanoparticle, the shape and the crystallographic orientation(s) of facets. The agreement between both approaches is conditioned by computing the bulk-related properties with the same computational parameters as in the case of the nanoclusters/nanoparticles but, importantly, the phenomenological approach is much less computationally demanding. Our work thus indicates that it is possible to substantially reduce computational demands when computing excess energies of nanoclusters and nanoparticles by ab initio methods. Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

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14 pages, 15497 KiB

Open AccessArticle

Ab Initio Study of Ferroelectric Critical Size of SnTe Low-Dimensional Nanostructures

by Takahiro Shimada, Koichiro Minaguro, Tao Xu, Jie Wang and Takayuki Kitamura

Nanomaterials 2020, 10(4), 732; https://doi.org/10.3390/nano10040732 - 11 Apr 2020

Cited by 8 | Viewed by 3304

Abstract

Beyond a ferroelectric critical thickness of several nanometers existed in conventional ferroelectric perovskite oxides, ferroelectricity in ultimately thin dimensions was recently discovered in SnTe monolayers. This discovery suggests the possibility that SnTe can sustain ferroelectricity during further low-dimensional miniaturization. Here, we investigate a ferroelectric critical size of low-dimensional SnTe nanostructures such as nanoribbons (1D) and nanoflakes (0D) using first-principle density-functional theory calculations. We demonstrate that the smallest (one-unit-cell width) SnTe nanoribbon can sustain ferroelectricity and there is no ferroelectric critical size in the SnTe nanoribbons. On the other hand, the SnTe nanoflakes form a vortex of polarization and lose their toroidal ferroelectricity below the surface area of 4 × 4 unit cells (about 25 Å on one side). We also reveal the atomic and electronic mechanism of the absence or presence of critical size in SnTe low-dimensional nanostructures. Our result provides an insight into intrinsic ferroelectric critical size for low-dimensional chalcogenide layered materials. Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

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40 pages, 6004 KiB

Open AccessArticle

The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni

by Martina Mazalová, Monika Všianská, Jana Pavlů and Mojmír Šob

Nanomaterials 2020, 10(4), 691; https://doi.org/10.3390/nano10040691 - 6 Apr 2020

Cited by 7 | Viewed by 2788

Abstract

This work presents a comprehensive and detailed ab initio study of interactions between the tilt Σ5(210) grain boundary (GB), impurities X (X = Al, Si) and vacancies (Va) in ferromagnetic fcc nickel. To obtain reliable results, two methods of structure relaxation were employed: the automatic full relaxation and the finding of the minimum energy with respect to the lattice dimensions perpendicular to the GB plane and positions of atoms. Both methods provide comparable results. The analyses of the following phenomena are provided: the influence of the lattice defects on structural properties of material such as lattice parameters, the volume per atom, interlayer distances and atomic positions; the energies of formation of particular structures with respect to the standard element reference states; the stabilization/destabilization effects of impurities (in substitutional (s) as well as in tetragonal (iT) and octahedral (iO) interstitial positions) and of vacancies in both the bulk material and material with GBs; a possibility of recombination of Si⁽ⁱ⁾+Va defect to Si^(s) one with respect to the Va position; the total energy of formation of GB and Va; the binding energies between the lattice defects and their combinations; impurity segregation energies and the effect of Va on them; magnetic characteristics in the presence of impurities, vacancies and GBs. As there is very little experimental information on the interaction between impurities, vacancies and GBs in fcc nickel, most of the present results are theoretical predictions, which may motivate future experimental work. Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

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15 pages, 5345 KiB

Open AccessArticle

Surface Energy of Au Nanoparticles Depending on Their Size and Shape

by David Holec, Phillip Dumitraschkewitz, Dieter Vollath and Franz Dieter Fischer

Nanomaterials 2020, 10(3), 484; https://doi.org/10.3390/nano10030484 - 8 Mar 2020

Cited by 48 | Viewed by 5888

Abstract

Motivated by often contradictory literature reports on the dependence of the surface energy of gold nanoparticles on the variety of its size and shape, we performed an atomistic study combining molecular mechanics and ab initio calculations. We show that, in the case of [...] Read more.

(0 0 1)

facets of bulk crystals. A fast convergence to a single valued surface energy is predicted also for nanospheres. However, the value of the surface energy is larger in this case than that of any low-index surface facet of bulk Au crystal. This fact can be explained by the complex structure of the surface with an extensive number of broken bonds due to edge and corner atoms. A similar trend was obtained also for the case of cuboctahedrons. Since the exact surface area of the nanoparticles is an ill-defined quantity, we have introduced the surface-induced excess energy and discuss this quantity as a function of (i) number of atoms forming the nano-object or (ii) characteristic size of the nano-object. In case (i), a universal power-law behaviour was obtained independent of the nanoparticle shape. Importantly, we show that the size-dependence of the surface energy is hugely reduced, if the surface area correction is considered due to its expansion by the electronic cloud, a phenomenon specifically important for small nanoparticles. Full article

(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)

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8 pages, 1619 KiB

Open AccessCommunication

Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy

by Xun Sun, Hualei Zhang, Wei Li, Xiangdong Ding, Yunzhi Wang and Levente Vitos

Nanomaterials 2020, 10(1), 59; https://doi.org/10.3390/nano10010059 - 26 Dec 2019

Cited by 38 | Viewed by 5326

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 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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12 pages, 2794 KiB

Open AccessCommunication

Mixed-Solvent Polarity-Assisted Phase Transition of Cesium Lead Halide Perovskite Nanocrystals with Improved Stability at Room Temperature

by Rui Yun, Li Luo, Jingqi He, Jiaxi Wang, Xiaofen Li, Weiren Zhao, Zhaogang Nie and Zhiping Lin

Nanomaterials 2019, 9(11), 1537; https://doi.org/10.3390/nano9111537 - 30 Oct 2019

Cited by 10 | Viewed by 3519

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 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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10 pages, 4369 KiB

Open AccessArticle

Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight

by Xi Nie, Zhao Qian, Wenzheng Du, Zhansheng Lu, Hu Li, Rajeev Ahuja and Xiangfa Liu

Nanomaterials 2019, 9(10), 1420; https://doi.org/10.3390/nano9101420 - 4 Oct 2019

Cited by 4 | Viewed by 2654

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 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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13 pages, 5128 KiB

Open AccessArticle

A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations

by Lei Zhang, Yi Yu and Meizhen Xiang

Nanomaterials 2019, 9(9), 1251; https://doi.org/10.3390/nano9091251 - 3 Sep 2019

Cited by 17 | Viewed by 3261

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 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, t_initiation, 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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