Open AccessAtomic structure and electronic properties of binary graphane: Ab initio calculations
Author(s) -
V. A. Greshnyakov,
E. A. Belenkov
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/537/2/022056
Subject(s) - graphane , ab initio , nanostructure , diamond , materials science , binary number , band gap , hexagonal crystal system , atom (system on chip) , lattice (music) , density functional theory , ab initio quantum chemistry methods , nanotechnology , condensed matter physics , graphene , molecular physics , chemical physics , computational chemistry , crystallography , chemistry , physics , molecule , quantum mechanics , optoelectronics , arithmetic , mathematics , computer science , acoustics , embedded system , composite material
In this work, ab initio studies of a novel two-dimensional diamond-like nanostructure consisting of two polymerized graphenes are carried out. This nanostructure called binary graphane has a two-dimensional hexagonal lattice with the parameter a = 0.2737 nm. The surface density, cohesive energy and indirect band gap of binary graphane are 0.123 μg/cm 2 , 6.64 eV/atom and 2.83 eV, respectively. It is also established that this layer must be stable up to 200 K.