Atomic structure and electronic properties of binary graphane: Ab initio calculations

International Workshop "Advanced Technologies in Material Science, Mechanical and Automation Engineering – MIP: Engineering – 2019"

材料科学;机械制造;原子能学

Greshnyakov, V.A.^1 ; Belenkov, E.A.^1

Physics Department, Chelyabinsk State University, Chelyabinsk

454001, Russia^1

关键词: Ab initio calculations;    Ab initio study;    Cohesive energies;    Diamond-like;    Graphenes;    Hexagonal lattice;    Indirect band gap;    Surface density;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/537/2/022056/pdf
DOI  :  10.1088/1757-899X/537/2/022056

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

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/cm2, 6.64 eV/atom and 2.83 eV, respectively. It is also established that this layer must be stable up to 200 K.