STRUCTURES AND PROPERTIES OF VB5−/0 CLUSTERS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS

Abstract

Density functional theory with the BPW91 functional and def2-TZVP basis sets was used to investigate the geometric structures of VB₅^−/0 clusters. By using the bee colony algorithm, 300 initial structures are created for the studied cluster. The geometry optimizations at the BPW91/def2-SVP level result in 18 low-lying isomers in quartet states for the anionic cluster. The results at the BPW91/def2-TZVP level show relative energies and vibrational frequencies for different spin states of 7 isomers of the anionic clusters and 6 isomers of the neutral cluster. It is found that the most stable isomers are A-VB₅^−/0 with non-planar pentagonal structure. The adiabatic detachment energy of the anionic cluster and the ionization energy of the neutral cluster are 1.93 and 7.36 eV.

Author Information

Tran Van Tan¹, Ngo Thi Phuoc An², Tran Thanh Tuan³, Nguyen Thi Hong Hanh¹, Nguyen Minh Thao¹, Tran Quoc Tri¹, and Nguyen Hoang Lin^4*

¹Dong Thap University

²To Ong Vang Primary School, Dong Thap province

³Tan Hiep High School, Kien Giang province

⁴Mai Thanh The High School, Soc Trang province

^*Corresponding author: nguyenhoanglin.c3mtt@soctrang.edu.vn

Article history

Received: 14/08/2020; Received in revised form: 14/09/2020; Accepted: 30/09/2020