DFT study of structural, electronic and vibrational properties of pure (Al2O3)n (nÂ =Â 9, 10, 12, 15) and Ni-doped (Al2O3)n (nÂ =Â 9, 10) clusters

Article ID	Journal	Published Year	Pages	File Type
5361797	Applied Surface Science	2011	8 Pages	PDF

Abstract

âº We investigate the geometrical structures and stability of Ni-doped (Al2O3)n (nÂ =Â 9, 10) clusters. âº The impurity of nickel atom is mainly responsible for the reduction of the energy gap. âº The vibrational band at 1030Â cmâ1 is ascribed to the asymmetric Al-O-Al stretching vibration.

Keywords

Electronic properties Vibrational frequencies Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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DFT study of structural, electronic and vibrational properties of pure (Al2O3)n (nÂ =Â 9, 10, 12, 15) and Ni-doped (Al2O3)n (nÂ =Â 9, 10) clusters

Authors

Xiaozhen Zheng, Yonghong Zhang, Shiping Huang, Hui Liu, Peng Wang, Huiping Tian,