Open AccessStudy on the structure and stability of the AlxOy(x=1—2,y=1—3) molecules by deusity function theory
Author(s) -
Xin Shen,
Gao Tao,
Luo Shun-Zhong,
Ma Mei-Zhong,
Xie An-Dong,
Zhu Zheng-He
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.1113
Subject(s) - multiplicity (mathematics) , ground state , molecule , atom (system on chip) , atomic physics , physics , planar , electronic structure , atoms in molecules , homogeneous space , quantum mechanics , geometry , mathematics , computer graphics (images) , computer science , embedded system
The geometric configuration, electronic structures and vibrational frequency of the AlxOy(x=1—2,y=1—3) molecules were calculated with B3LYP method at 6-311++g** level. The calculations show that the ground states of AlxOy molecules can be rapidly obtained by adding one or two O atoms to the different positions of Oy clusters with the aid of the software Gaussview 3.7, and taking into account of possible symmetries. Analysis of the geometrical parameters of ground state structure reveals that the atoms have chained or planar structure only. Analysis of the energy of ground state structure shows that Al atoms tend to bind with three other atoms. With one Al atom in the molecule the ground state structures multiplicity is two, with two Al atoms in the molecule, the ground state structures multiplicity is one except for Al2O3, of which the ground state structures multiplicity is three.