Computer Design of Two-Dimensional Monolayers with Octahedral 1,6-Carborane Units

被引：4

作者：

Steglenko, D., V ^{[1
]}

Zaitsev, S. A. ^{[1
]}

Minyaev, R. M. ^{[1
]}

Minkin, V., I ^{[1
]}

机构：

[1] Southern Fed Univ, Inst Phys & Organ Chem, Rostov Na Donu 344090, Russia

来源：

RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2019年 / 64卷 / 08期

基金：

俄罗斯科学基金会;

关键词：

octahedranes; 1,6-closo-boranes; two-dimensional materials; electronic band structure; phonon spectrum; DFT calculations; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; MASSLESS DIRAC FERMIONS; BORON; SUPERTETRAHEDRANE; BORONIZATION; CARBORANES; STABILITY; SHEETS; GAS;

D O I：

10.1134/S0036023619080163

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structure and properties of two-dimensional monolayers composed of 1,6-carboranes have been studied by means of density functional theory calculations with periodic boundary conditions. Calculations of the phonon dispersion spectrum and band structure have shown that the 2D monolayers are dynamically stable and refer to indirect band gap semiconductors with a band gap of similar to 2.5 eV. Calculations of mechanical properties demonstrate that Young's modulus for 2D 1,6-carborane nanosheets is lower than that for the monolayer of hexagonal boron nitride (h-BN) but exceeds that for the MoS2 monolayer.

引用

页码：1031 / 1034

页数：4

共 50 条

[1] Computer Design of Two-Dimensional Monolayers with Octahedral 1,6-Carborane Units
D. V. Steglenko
S. A. Zaitsev
R. M. Minyaev
V. I. Minkin
Russian Journal of Inorganic Chemistry, 2019, 64 : 1031 - 1034
[2] Novel Two-Dimensional Silica Monolayers with Tetrahedral and Octahedral Configurations
Wang, Gaoxue
Loh, G. C.
Pandey, Ravindra
Karna, Shashi P.
JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (27): : 15654 - 15660
[3] Printable two-dimensional superconducting monolayers
Jing Li
Peng Song
Jinpei Zhao
Kristina Vaklinova
Xiaoxu Zhao
Zejun Li
Zhizhan Qiu
Zihao Wang
Li Lin
Meng Zhao
Tun Seng Herng
Yuxin Zuo
Win Jonhson
Wei Yu
Xiao Hai
Pin Lyu
Haomin Xu
Huimin Yang
Cheng Chen
Stephen J. Pennycook
Jun Ding
Jinghua Teng
A. H. Castro Neto
Kostya S. Novoselov
Jiong Lu
Nature Materials, 2021, 20 : 181 - 187
[4] Printable two-dimensional superconducting monolayers
Li, Jing
Song, Peng
Zhao, Jinpei
Vaklinova, Kristina
Zhao, Xiaoxu
Li, Zejun
Qiu, Zhizhan
Wang, Zihao
Lin, Li
Zhao, Meng
Herng, Tun Seng
Zuo, Yuxin
Jonhson, Win
Yu, Wei
Hai, Xiao
Lyu, Pin
Xu, Haomin
Yang, Huimin
Chen, Cheng
Pennycook, Stephen J.
Ding, Jun
Teng, Jinghua
Castro Neto, A. H.
Novoselov, Kostya S.
Lu, Jiong
NATURE MATERIALS, 2021, 20 (02) : 181 - +
[5] Two-Dimensional Semiconducting Boron Monolayers
Xu, Shao-Gang
Li, Xiao-Tian
Zhao, Yu-Jun
Liao, Ji-Hai
Xu, Wang-Ping
Yang, Xiao-Bao
Xu, Hu
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017, 139 (48) : 17233 - 17236
[6] Computer Aided Design of Two-Dimensional Workpiece Contours.
Daulte, J.J.
Fertigung, 1974, 5 (06): : 213 - 218
[7] Two-dimensional molecular sieves: structure design by computer simulations
Adam Kasperski
Paweł Szabelski
Adsorption, 2013, 19 : 283 - 289
[8] Two-dimensional molecular sieves: structure design by computer simulations
Kasperski, Adam
Szabelski, Pawel
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2013, 19 (2-4): : 283 - 289
[9] Two-dimensional ordered β-sheet lipopeptide monolayers
Cavalli, Silvia
Handgraaf, Jan-Willem
Tellers, Emily E.
Popescu, Daniela C.
Overhand, Mark
Kjaer, Kristian
Vaiser, Vladimir
Sommerdijk, Nico A. J. M.
Rapaport, Hanna
Kros, Alexander
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (42) : 13959 - 13966
[10] Stability of two-dimensional foams in Langmuir monolayers
Mann, EK
Primak, SV
PHYSICAL REVIEW LETTERS, 1999, 83 (25) : 5397 - 5400

← 1 2 3 4 5 →