Open AccessThe ab-initio study of diamond growth on its (111) surface
Author(s) -
Liu Yi-Liang,
KONG Fan-Jie,
Bian Yang,
Gang Ji
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.5413
Subject(s) - diamond , adsorption , materials science , density functional theory , ab initio , carbon fibers , density of states , surface (topology) , ab initio quantum chemistry methods , chemical physics , atomic physics , chemistry , computational chemistry , condensed matter physics , molecule , composite material , composite number , physics , geometry , organic chemistry , mathematics
The adsorption of carbon on Ni (111) surface is studied with density functional theory in this paper. The adsorption energy and density of states is calculated. We analyzed the density of states of carbon on diamond (111) surface and carbon adsorbed on Ni(111) surface, the result shows that they have similar electronic structure, namely, they both have nonbonding and bonding sp3 hybridized electrons. Furthermore, it is found that the carbon atoms on diamond (111) surface and those adsorbed on Ni(111) surface are prone to bonding and form a diamond-like structure.