Author/Authors :
Liu، نويسنده , , Yuzhen and Xiao، نويسنده , , Chuanyun and Deng، نويسنده , , Kaiming and Yuan، نويسنده , , Yongbo and Chen، نويسنده , , Xuan and Huang، نويسنده , , Decai and Li، نويسنده , , Qunxiang، نويسنده ,
Abstract :
Density functional study was performed on the stability of InnM (n = 11–15, M = Li, Na, K) clusters. In13M are characterized by electronic shell closure with enhanced stability, larger HOMO–LUMO gap, higher ionization potential, and lower electron affinity as compared with clusters of adjacent sizes, while very similar size dependence was found between InnM and AlnM in their electronic properties, suggesting that In13M be magic clusters and promising as building blocks in developing cluster-assembled materials. The calculated AEA of In13 is close to that of iodine, implying it would behave like a halogen atom in ionic In13M molecule.
