Open AccessStudy of Structural and Electronic Behavior of BeH2 as Hydrogen Storage Compound: An Ab Initio Approach
Author(s) -
Vikas Nayak,
Suman Banger,
U. P. Verma
Publication year - 2014
Publication title -
conference papers in science
Language(s) - English
Resource type - Journals
eISSN - 2356-6108
pISSN - 2356-6094
DOI - 10.1155/2014/807893
Subject(s) - density functional theory , electronic structure , materials science , algorithm , chemistry , crystallography , computational chemistry , mathematics
The quantum mechanical calculations based on density functional theory (DFT) have been performed to study ground state structural and electronic properties of BeH2 and along with doping of two (BeH2
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