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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 Sciences), 2011, (2): 62-69.
Citation:
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 Sciences), 2011, (2): 62-69.
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 Sciences), 2011, (2): 62-69.
Citation:
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 Sciences), 2011, (2): 62-69.
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.
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