科研之友
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摘要
The particle swarm optimization method in conjunction with quantum chemical calculations is used to search lower-energy structures for the mixed Ga4As4 semiconductor clusters. Geometry optimization, vibrational analysis, ionization potential, and electron affinity are implemented for the fourteen representative isomers. Our results present a wonderful diversity of Ga4As4 configurations within density functional theory (DFT) level and MP2 level. The relationships between the structural arrangements and their point groups are discussed and the obtained polarizabilities agree well with the latest calculation results. We obtain the lowest-energy structure proposed in previous work and predict a new one. Special attention is paid to their geometry, IR spectra, natural bond orbital (NBO) charge and molecular orbitals to compare them in structure and bonding. According to their relative Gibbs free energies, their energy orders at different temperatures are obtained. The electron densities rho(r) and its second derivatives del(2)rho(r) at meaningful bond critical points through topological analysis and NBO charge populations analysis indicate that the dominant interaction among Ga and As atoms is covalent bonding.
- 出版日期2016-5-15
- 单位重庆师范大学; 中国工程物理研究院流体物理研究所; 四川大学; 中国工程物理研究院
