n-Diamondynes: Expanding the family of carbon allotropes

被引：15
|
作者：
Costa, Deyse G. [1 ,2 ]
Henrique, Fabio J. F. S. [3 ]
Oliveira, Felipe L. [3 ]
Capaz, Rodrigo B. [2 ]
Esteves, Pierre M. [3 ]
机构：
[1] Univ Fed Rio de Janeiro, Inst Fis, Caixa Postal 68528, BR-21941972 Rio De Janeiro, RJ, Brazil
[2] Univ Fed Vicosa, Dept Quim, Avenida Peter Henry Rolfs S-N,Campus Univ, BR-36570900 Vicosa, MG, Brazil
[3] Univ Fed Rio de Janeiro, Inst Quim, Av Athos da Silveira Ramos,149 CT,Bl A-622, BR-21941909 Rio De Janeiro, RJ, Brazil
来源：
CARBON | 2018年 / 136卷
关键词：
3-DIMENSIONAL CARBON; RAMAN-SPECTROSCOPY; NANOTUBES; CHAINS; FRAMEWORK; GRAPHENE; COPPER; AREA;
D O I：
10.1016/j.carbon.2018.04.073
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new family of carbon allotropes, called n-diamondynes, is proposed based on the insertion of acetylide units between the sp(3)-hybridized carbon atoms of diamond. We perform density-functional theory calculations in order to predict their structural, mechanical, vibrational and electronic properties. The variation of these properties with respect to the number of the acetylide moieties is systematically investigated. In addition, using grand-canonical Monte-Carlo simulations with classical force fields, we explore the potential of these porous materials for gas adsorption. (C) 2018 Elsevier Ltd. All rights reserved.
引用
收藏
页码：337 / 344
页数：8
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