Mg团簇电子和离子结构随团簇尺寸的演化
Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size
摘要：
采用基于密度泛函理论和系统的后Hartree-Fock多体微扰理论的从头计算方法，对中性和单电荷镁团簇的优化结构和电子性质进行了研究.我们系统地计算了由21个原子组成的中性和单电荷镁团簇的优化几何构型、电子壳层闭合、每个原子的结合能、电离势以及最高占据和最低未占据分子轨道之间的间隙。我们研究了镁原子团簇向六方晶系结构的转变和金属演化，以及镁原子链状和环状结构的稳定性。所得结果与现有的实验数据和其他理论工作的结果进行了比较。
英文摘要：
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials and the gap between the highest occupied and the lowest unoccupied molecular orbitals. We have investigated the transition to the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other theoretical works.
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