Open AccessFirst-principles study of atomic and electronic structures of the silicon oxide clusters on Si(001) surfaces
Author(s) -
Chong Yan,
Yang Chun
Publication year - 2009
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.58.5362
Subject(s) - materials science , ionic bonding , silicon , tetrahedron , mulliken population analysis , covalent bond , coalescence (physics) , electronic structure , molecular physics , density functional theory , silicon oxide , surface (topology) , oxide , chemical physics , amorphous silicon , crystallography , atomic physics , computational chemistry , condensed matter physics , physics , chemistry , quantum mechanics , geometry , ion , crystalline silicon , silicon nitride , metallurgy , mathematics , astrobiology
The possible models of the silicon oxide clusters on Si001 surface, including the regular symmetric structure A, the periodic asymmetric structure B, the periodic asymmetric structure C and the irregular structure D, have been fully optimized using the first-principles general gradient approximation method based on density-functional theory. The results show that all the optimized surface structures are amorphous. The optimized surface structures of the B, C and D models have the similar geometric character as the tetrahedron structure of SiO2. Furthermore, the coalescence between the Si and O atoms of the silicon oxide clusters includes significant ionic bond and certain covalent bond as shown by employing the Mulliken population analysis and the graphics of electron localization function.