Density functional studies of magic clusters Ga13M(M = Li, Na, K, and Rb)

作者：Tang, Chunmei^*; Chen, Shengwei; Zhu, Weihua; Zhang, Aimei; Zhang, Kaixiao

来源：Computational and Theoretical Chemistry, 2013, 1014: 8-12.

DOI：10.1016/j.comptc.2013.03.024

• Ga-13
• Ga13M(M = Li, Na, K, and Rb)
• Magic cluster
• Density functional

Density functional studies are performed on the structures, stabilities, electronic properties, and polarizabilities of the Ga13M(M = Li, Na, K, and Rb) clusters, which have closed electronic shell structures, enhanced stabilities, large HOMO-LUMO energy gaps, high vertical ionization potentials, and low vertical electron affinities. All of these properties are characteristic of a magic cluster and can be well understood by the jellium model. Therefore, we strongly suggest Ga13M(M = Li, Na, K, and Rb) are magic clusters and promising as building blocks in developing cluster-assembled materials. The calculated vertical electron affinity of Ga-13 is close to that of bromine, implying it would be like a halogen atom in the Ga13M molecule. The static linear polarizabilities and first-order hyperpolarizabilities of Ga13M clusters are significantly larger than those of Ga-13 because of their lower symmetries and higher delocalization of p electrons.

• 出版日期2013-6-15
• 单位河海大学