Open AccessINVESTIGATION OF ELECTRONIC STRUCTURE IN THE HYDROGEN-INDUCED STRUCTURAL TRANSITION FROM DIAMOND C(111)-(2×1) TO (1×1)
Author(s) -
Pan Bi-Cai,
Shuang Xia
Publication year - 1993
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.42.320
Subject(s) - diamond , materials science , electronic structure , ab initio , adsorption , hydrogen , crystallography , ab initio quantum chemistry methods , chemical physics , computational chemistry , chemistry , molecule , metallurgy , organic chemistry
The electronic structure of diamond C(111) surface during transition from (2×1) recons-truction to (1×1) structure induced by adsorbed hydrogens is studied using ab initio DV-Xα mathod in this paper. The result shows that the role of adsorbed hydrogen in the structural transition is firstly distorting the Pandey π-bond in the (2×1) reconstruction, then breaking the (SP2-hybrid + Pandey π-bond) structure and forming the sp3-hybrid bonds.