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   

  1. 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: 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

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