Hydrogen adsorption on the α-graphyne using ab initio calculations

被引：16

作者：

Drogar, J. ^{[1
]}

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

Behdani, M. ^{[1
]}

Modarresi, M. ^{[1
]}

Kari, A. ^{[1
]}

机构：

[1] Ferdowsi Univ Mashhad, Dept Phys, Mashhad, Iran

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2014年 / 75卷

关键词：

Density Functional Theory; Hydrogen adsorption; alpha-graphyne; Magnetism; REVERSIBLE HYDROGENATION; CARBON; ATOMS; MODEL;

D O I：

10.1016/j.spmi.2014.04.020

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this study, we use the Siesta ab initio code based on Density Functional Theory (DFT) to determine the feasibility of hydrogen storage on the alpha-graphyne. We examined the effect of hydrogen adsorption on the structural properties, the density of states of this nano structure. Calculations were performed in the GGA and LDA approximations. We find that in the case of chemical adsorption of hydrogen, functional exchange-correlation PBE (GGA) in explaining chemical bonds have more accuracy and leads to more stable structures. Adsorption is chemical and the binding energy of single and double hydrogen adsorption is -2.28 eV and -3.48 eV, respectively. Our calculations show that the adsorption of one hydrogen atom induces a magnetic moment as I mu B, because of breaking of pi-bonds and generate unpaired electron and system find ferromagnetic configuration. Further analysis indicates that adsorption of second hydrogen eliminates magnetization and the semi metalic alpha-graphyne structure attains a band gap of 2 eV upon hydrogenation. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：340 / 346

页数：7

共 47 条

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