Atomic structure and rippling of amorphous two-dimensional SiC nanoribbons – MD simulations

2022 ◽  
Vol 203 ◽  
pp. 111123
Author(s):  
Vo Van Hoang ◽  
Nguyen Hoang Giang ◽  
To Quy Dong ◽  
Vladimir Bubanja
Keyword(s):  
Atomic Structure ◽  
Md Simulations ◽  
Two Dimensional

Electronic, optical and thermoelectric properties of novel two-dimensional SbXY (X=Se, Te; Y=Br, I) family: ab initio perspective

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
M. Faraji ◽  
Mohamed Fadlallah ◽  
Hoat Do Minh ◽  
Hamad R. Jappor ◽  
...  
Keyword(s):  
Ab Initio ◽  
Thermoelectric Properties ◽  
Atomic Structure ◽  
Two Dimensional ◽  
Recent Developments

Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X= Br, Cl) structures [Debarati Hajra et al., ACS Nano 14, 15626 (2020)] have led to exploring the atomic structure,...

Replica exchange MD simulations of two-dimensional water in graphene nanocapillaries: rhombic versus square structures, proton ordering, and phase transitions

2019 ◽  
Vol 21 (32) ◽  
pp. 17640-17654
Author(s):  
Shujuan Li ◽  
Burkhard Schmidt
Keyword(s):  
Phase Transitions ◽  
Minimum Energy ◽  
Md Simulations ◽  
Replica Exchange ◽  
Graphene Sheets ◽  
Two Dimensional ◽  
Proton Ordering

Minimum energy structures of quasi-two dimensional ice confined between graphene sheets.

scholarly journals Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes

MRS Advances ◽  
2017 ◽  
Vol 2 (29) ◽  
pp. 1571-1576
Author(s):  
Vinicius Splugues ◽  
Pedro Alves da Silva Autreto ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Materials Science ◽  
Md Simulations ◽  
Structural Transformations ◽  
Extensive Study ◽  
Massively Parallel ◽  
Porous Membranes ◽  
Two Dimensional ◽  
Reactive Force

ABSTRACTThe advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can work as impermeable membrane to standard gases, such argon and helium. Graphene-like porous membranes, but presenting larger porosity and potential selectivity would have many technological applications. Biphenylene carbon (BPC), sometimes called graphenylene, is one of these structures. BPC is a porous two-dimensional (planar) allotrope carbon, with its pores resembling typical sieve cavities and/or some kind of zeolites. In this work, we have investigated the hydrogenation dynamics of BPC membranes under different conditions (hydrogenation plasma density, temperature, etc.). We have carried out an extensive study through fully atomistic molecular dynamics (MD) simulations using the reactive force field ReaxFF, as implemented in the well-known Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. Our results show that the BPC hydrogenation processes exhibit very complex patterns and the formation of correlated domains (hydrogenated islands) observed in the case of graphene hydrogenation was also observed here. MD results also show that under hydrogenation BPC structure undergoes a change in its topology, the pores undergoing structural transformations and extensive hydrogenation can produce significant structural damages, with the formation of large defective areas and large structural holes, leading to structural collapse.

Atomic Structure and Work Function Modulations in Two-Dimensional Ultrathin CuI Films on Cu(111) from First-Principles Calculations

2020 ◽  
Vol 124 (30) ◽  
pp. 16362-16370
Author(s):  
Giyeok Lee ◽  
Yun-Jae Lee ◽  
Krisztián Palotás ◽  
Taehun Lee ◽  
Aloysius Soon
Keyword(s):  
Work Function ◽  
Atomic Structure ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Ultrathin Silica Films: The Atomic Structure of Two-Dimensional Crystals and Glasses

2014 ◽  
Vol 20 (30) ◽  
pp. 9176-9183 ◽  
Author(s):  
Christin Büchner ◽  
Leonid Lichtenstein ◽  
Xin Yu ◽  
J. Anibal Boscoboinik ◽  
Bing Yang ◽  
...  
Keyword(s):  
Atomic Structure ◽  
Two Dimensional ◽  
Silica Films

Atomic structure and electronic property of two-dimensional ferroelectric CuInP2Se6

2020 ◽  
Vol 46 (6) ◽  
pp. 7014-7018
Author(s):  
Xiaojing Wang ◽  
Jun Wang ◽  
Jingyi Wang ◽  
Bin Wei ◽  
Zhongchang Wang
Keyword(s):  
Electronic Property ◽  
Atomic Structure ◽  
Two Dimensional
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