INVESTIGATION OF ELECTRONIC STRUCTURE IN THE HYDROGEN-INDUCED STRUCTURAL TRANSITION FROM DIAMOND C(111)-(2×1) TO (1×1) | Zendy

Pan Bi-Cai | Zendy; Shangda Xia | Zendy

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INVESTIGATION OF ELECTRONIC STRUCTURE IN THE HYDROGEN-INDUCED STRUCTURAL TRANSITION FROM DIAMOND C(111)-(2×1) TO (1×1)

Author(s) -

Pan Bi-Cai,

Shangda Xia

Publication year - 1993

Publication title -

acta physica sinica

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.

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