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Nanomaterials
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Review Papers in Theory and Simulation of Nanostructures
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Special Issue "Review Papers in Theory and Simulation of Nanostructures"

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

Deadline for manuscript submissions: closed (31 May 2022) | Viewed by 8788

Special Issue Editor

Prof. Dr. Sotirios Baskoutas

E-Mail Website
Guest Editor
Department of Materials Science, University of Patras, 265 04 Patras, Greece
Interests: semiconductor nanostructures; optical properties; energy transfer; sensors; carbon dots from biowaste
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The journal Nanomaterias intends to set up a Special Issue on "Review Papers in Theory and Simulation of Nanostructures" dedicated to all aspects of the theory and simulation of nanomaterials. As an editor of this Special Issue, I would like to welcome proposals for review articles covering all kinds of nanomaterials (semiconductor nanostructures, graphene, carbon dots, polymers, etc.), focusing on their computational and theoretical study.

Distinguished researchers from all over the world are invited to contribute to this issue. In order to avoid the overlapping of topics, potential contributors/invited authors are kindly requested to submit to the editor a tentative article title and a 1–2-page description/table of contents for pre-evaluation.

Prof. Dr. Sotirios Baskoutas
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

  • Theory
  • Simulation
  • Computational study
  • Theoretical study
  • Semiconductor nanostructures
  • Graphene
  • Carbon dots
  • Polymers

Published Papers (3 papers)

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Research

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Article
Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach
by
H. M. Badran
,
Kh. M. Eid
,
Sotirios Baskoutas
and
H. Y. Ammar
Nanomaterials 2022, 12(10), 1757; https://doi.org/10.3390/nano12101757 - 21 May 2022
Cited by 8 | Viewed by 1452
Abstract
Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H2S as well SO2 gaseous molecules at the surfaces of Be12O12 and Mg12O12 nano-cages. The results show [...] Read more.
Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H2S as well SO2 gaseous molecules at the surfaces of Be12O12 and Mg12O12 nano-cages. The results show that a Mg12O12 nano-cage is a better sorbent than a Be12O12 nano-cage for the considered gases. Moreover, the ability of SO2 gas to be adsorbed is higher than that of H2S gas. The HOMO–LUMO gap (Eg) of Be12O12 nano-cage is more sensitive to SO2 than H2S adsorption, while the Eg value of Mg12O12 nano-cage reveals higher sensitivity to H2S than SO2 adsorption. The molecular dynamic calculations show that the H2S molecule cannot be retained at the surface of a Be12O12 nano-cage within 300–700 K and cannot be retained on a Mg12O12 nano-cage at 700 K, while the SO2 molecule can be retained at the surfaces of Be12O12 and Mg12O12 nano-cages up to 700 K. Moreover, the thermodynamic calculations indicate that the reactions between H2S as well SO2 with Be12O12 and Mg12O12 nano-cages are exothermic. Our results suggest that we can use Be12O12 and Mg12O12 nano-cages as sorbents as well as sensors for H2S and SO2 gases. Full article
(This article belongs to the Special Issue Review Papers in Theory and Simulation of Nanostructures)
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Review

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Review
Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review
by
Mina Shahmohammadi
,
Rajib Mukherjee
,
Cortino Sukotjo
,
Urmila M. Diwekar
and
Christos G. Takoudis
Nanomaterials 2022, 12(5), 831; https://doi.org/10.3390/nano12050831 - 01 Mar 2022
Cited by 9 | Viewed by 4163
Abstract
Atomic layer deposition (ALD) is a vapor-phase deposition technique that has attracted increasing attention from both experimentalists and theoreticians in the last few decades. ALD is well-known to produce conformal, uniform, and pinhole-free thin films across the surface of substrates. Due to these [...] Read more.
Atomic layer deposition (ALD) is a vapor-phase deposition technique that has attracted increasing attention from both experimentalists and theoreticians in the last few decades. ALD is well-known to produce conformal, uniform, and pinhole-free thin films across the surface of substrates. Due to these advantages, ALD has found many engineering and biomedical applications. However, drawbacks of ALD should be considered. For example, the reaction mechanisms cannot be thoroughly understood through experiments. Moreover, ALD conditions such as materials, pulse and purge durations, and temperature should be optimized for every experiment. It is practically impossible to perform many experiments to find materials and deposition conditions that achieve a thin film with desired applications. Additionally, only existing materials can be tested experimentally, which are often expensive and hazardous, and their use should be minimized. To overcome ALD limitations, theoretical methods are beneficial and essential complements to experimental data. Recently, theoretical approaches have been reported to model, predict, and optimize different ALD aspects, such as materials, mechanisms, and deposition characteristics. Those methods can be validated using a different theoretical approach or a few knowledge-based experiments. This review focuses on recent computational advances in thermal ALD and discusses how theoretical methods can make experiments more efficient. Full article
(This article belongs to the Special Issue Review Papers in Theory and Simulation of Nanostructures)
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Review
Computational Methods for Charge Density Waves in 2D Materials
by
Sugata Chowdhury
,
Albert F. Rigosi
,
Heather M. Hill
,
Patrick Vora
,
Angela R. Hight Walker
and
Francesca Tavazza
Nanomaterials 2022, 12(3), 504; https://doi.org/10.3390/nano12030504 - 01 Feb 2022
Cited by 1 | Viewed by 2345
Abstract
Two-dimensional (2D) materials that exhibit charge density waves (CDWs)—spontaneous reorganization of their electrons into a periodic modulation—have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs were mostly focused on bulk materials. [...] Read more.
Two-dimensional (2D) materials that exhibit charge density waves (CDWs)—spontaneous reorganization of their electrons into a periodic modulation—have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs were mostly focused on bulk materials. However, applications for quantum devices require few-layer materials to fully utilize the emergent phenomena. The CDW field has greatly expanded over the decades, warranting a focus on the computational efforts surrounding them specifically in 2D materials. In this review, we cover ground in the following relevant theory-driven subtopics for TaS2 and TaSe2: summary of general computational techniques and methods, resulting atomic structures, the effect of electron–phonon interaction of the Raman scattering modes, the effects of confinement and dimensionality on the CDW, and we end with a future outlook. Through understanding how the computational methods have enabled incredible advancements in quantum materials, one may anticipate the ever-expanding directions available for continued pursuit as the field brings us through the 21st century. Full article
(This article belongs to the Special Issue Review Papers in Theory and Simulation of Nanostructures)
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