First-principle investigation of Al2O3 monolayer covered on SiO2

Journal of East China Normal University(Natural Sc ›› 2011, Vol. 2011 ›› Issue (2): 62-69.

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First-principle investigation of Al₂O₃ monolayer covered on SiO₂

ZHU Min, HAN Jing-mei, XIE Wen-hui

Department of Physics, East China Normal University, Shanghai 200062, China

Received:2010-06-01 Revised:2010-09-01 Online:2011-03-25 Published:2011-03-25
Contact: XIE Wenhui

Abstract

Abstract: We setuped a slab model of Al₂O₃/SiO₂ to investigate atomic coordination and electronic structure. By first-principle calculation, we compared atomic positions of monolayer Al₂O₃ with normal Al₂O₃ surface to analyze the variation of atomic positions, bond lengths and bond angles. Moreover, we discussed the electronic structure and chemical bonding of the monolayer Al₂O₃.

Key words: monolayer Al₂O₃, structure, electronic structure, first-principle calculation, monolayer Al₂O₃, structure, electronic structure

CLC Number:

O411.3

ZHU Min;HAN Jing-mei;XIE Wen-hui. First-principle investigation of Al₂O₃ monolayer covered on SiO₂[J]. Journal of East China Normal University(Natural Sc, 2011, 2011(2): 62-69.

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First-principle investigation of Al₂O₃ monolayer covered on SiO₂

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