The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

• Main Authors: Nguyen, Huu Tho, Trang, Thanh Tu
• Format: Article
• Language: English
• Published: H. : ĐHQGHN 2020
• Subjects: BP86/LANL2DZ; Binding energy; V-Ge clusters; Structure of clusters
• Online Access: http://repository.vnu.edu.vn/handle/VNU_123/68393; https://doi.org/10.25073/2588-1140/vnunst.4946
• Institution: Vietnam National University, Hanoi

Geometries associated relative stabilities, averaged binding energy, fragmentation energy, second-order energy difference and energy gaps of V-doped germanium cationic clusters GenV+ (n = 9-13) have been investigated by using density functional theory with the BP86 exchange-correlation potential and effective core potential (ECP) LanL2DZ basis sets. Natural population analysis charge is also examined to understand the associated charge transfer in structures of clusters. When an electron is removed from neutral cluster GenV to form the cation cluster GenV+, geometric structure of the lowest energy isomers change. The endohedral cage structure of the cation clusters appears at n = 10 in the cluster Ge10V+. The lowest energy isomers of cation cluster are in triplet state or singlet state. The cluster Ge10V+ is found to be the most stable in terms of stability parameters in the all system GenV+ (n = 9 - 13).