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应用对称性约化计算方案,完成了铜原子簇Cu_(13)(I_h)三种基组下的从头计算,最大维数390.为了进行比较,也进行了Cu_2、Cu_4、Cu_6及Cu_8的计算.经过优化,获得基态及平衡几何、布居、结合能等数据,表明Cu_(13)可能稳定存在.Cu_(13)中以d成分为主的分子轨道均已填满,对化学键无实际贡献,成键作用为s,p性质;再者,d带与s带不相交叠,无金属Cu能带的特征.无论平衡几何、布居及结合能数值均与采用的基组很有关系,虽然定性趋势是一致的.
Using symmetry reduction calculation scheme, the ab initio calculation under the three basic sets Cu_ (13) (I_h) of copper clusters has been completed, and the maximum dimension is 390. For the purpose of comparison, the calculation of Cu_2, Cu_4, Cu_6 and Cu_8 After optimization, the data of ground state, equilibrium geometry, population population and binding energies were obtained, indicating that Cu_ (13) may exist stably.The molecular orbitals dominated by d in Cu_ (13) are all filled up and have no practical contribution to the chemical bond , And the bonding function is of s and p properties. Moreover, d band does not overlap with s band and has no characteristic of Cu band. Regardless of the equilibrium geometry, the values of population population and binding energy are closely related to the basis set. Although qualitative trends are consistent.