Open AccessStudy on the structure and stability of the Al2O3Hx(x=1—3) molecules by density function theory
Author(s) -
Xiaohong Chen,
Gao Tao,
Zhu Zheng-He,
Luo Shun-Zhong
Publication year - 2007
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.56.178
Subject(s) - molecule , atomic physics , ground state , ionization , ionization energy , planar , electron , electronic structure , materials science , physics , ion , quantum mechanics , computer science , computer graphics (images)
The geometric configurationelectronic structures and vibrational frequency of the Al2O3Hx(x=1—3) molecules were calculated using B3LYP method at 6-311++g(d,p) level systematically. The calculations give the total energies, zero point energies, mol heat capacities under constant volume, standard entropies, atomization energies, vertical ionization energies, vertical electron affinity energies of their possible ground state structures. The geometric configurations of possible ground state structures of Al2O3H and Al2O3H2 molecules are planar. The geometric configurations of two possible ground state structures of Al2O3H3 molecule are solid geometric configurations which come from the solid geometry of Al2O3 with D3h symmetry adding three hydrogen atoms to oxygen atoms and aluminum atoms. The configurations of these three molecule clusters with lowest energy are: Al2O3H (2A′)Cs, Al2O3H2(1A′)Cs and Al2O3H3(2A)C1.