Superlattices and Microstructures, ( ISI ), Volume (75), No (1), Year (2014-11) , Pages (340-346)

Title : ( Hydrogen adsorption on the α-graphyne using ab initio calculations )

Authors: jafar drogar , Mahmood Rezaee Roknabadi , Mohammad Behdani , Sayyed Mohsen Modarresi Saryazdi , alireza kari ,

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Abstract

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 a-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 1 lB, because of breaking of p-bonds and generate unpaired electron and system find ferromagnetic configuration. Further analysis indicates that adsorption of second hydrogen eliminates magnetization and the semi metalic a-graphyne structure attains a band gap of 2 eV upon hydrogenation.

Keywords

, Density Functional Theory, Hydrogen adsorption, a-graphyne, Magnetism
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@article{paperid:1044302,
author = {Drogar, Jafar and Rezaee Roknabadi, Mahmood and Behdani, Mohammad and Modarresi Saryazdi, Sayyed Mohsen and Kari, Alireza},
title = {Hydrogen adsorption on the α-graphyne using ab initio calculations},
journal = {Superlattices and Microstructures},
year = {2014},
volume = {75},
number = {1},
month = {November},
issn = {0749-6036},
pages = {340--346},
numpages = {6},
keywords = {Density Functional Theory; Hydrogen adsorption; a-graphyne; Magnetism},
}

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%0 Journal Article
%T Hydrogen adsorption on the α-graphyne using ab initio calculations
%A Drogar, Jafar
%A Rezaee Roknabadi, Mahmood
%A Behdani, Mohammad
%A Modarresi Saryazdi, Sayyed Mohsen
%A Kari, Alireza
%J Superlattices and Microstructures
%@ 0749-6036
%D 2014

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