First-principle investigation of Al2O3 monolayer covered on SiO2
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摘要: 通过建立的匹配生长超晶胞模型,研究了Al2O3/SiO2纳米异质薄膜的结构特点和电子结构.通过第一性原理计算,并与单一相的Al2O3薄膜表面进行了对比,讨论了相关的结构变化.通过分析原子位置、键长和键角的改变,研究了这种Al2O3单层膜的电子结构和化学成键.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.
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