Open AccessA STUDY ON THE RECONSTRUCTION OF DIAMOND(100) SURFACE WITH LOCAL DENSITY FUNCIONAL THEORY
Author(s) -
叶令
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.42.87
Subject(s) - diamond , surface (topology) , density functional theory , basis set , materials science , surface reconstruction , saturation (graph theory) , basis (linear algebra) , molecular physics , local density approximation , atomic physics , electronic structure , cluster (spacecraft) , condensed matter physics , physics , quantum mechanics , geometry , composite material , mathematics , computer science , combinatorics , programming language
The reconstruction of diamond C(100) surface is studied with local density functional theory and extended numerical basis set. A cluster C49H36 is adopted to simulate the surface, where H atoms are saturation atoms. According to the calculation of forces exerted on the surface C atoms, an optimized C(100) surface atomic structure is achieved with the surface dimerized bond length, C-C, equals 1.415?. The nature of the bonding and the corresponding electronic structures, especially the distribution of surface states, are investigated and discussed.