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Issue: Vol. 9 No. 5 (2020): Natural Sciences Issue (English)
Section: Natural Sciences Issue (English)
DOI: 10.52714/dthu.9.5.2020.818
Date Published: 10/10/2020
Online Published: 10/10/2020
Views 580
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How to Cite
Tran, V. T., Ngo, T. P. A., Tran, T. T., Nguyen, T. H. H., Nguyen, M. T., Tran, Q. T., & Nguyen, H. L. (2020). Structures and properties of VB5−/0 clusters from density functional theory calculations. Dong Thap University Journal of Science (số cũ), 9(5), 59-67. https://doi.org/10.52714/dthu.9.5.2020.818

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Structures and properties of VB5−/0 clusters from density functional theory calculations

Van Tan Tran1, Thi Phuoc An Ngo2, Thanh Tuan Tran3, Thi Hong Hanh Nguyen1, Minh Thao Nguyen1, Quoc Tri Tran1, Hoang Lin Nguyen4,
1 Department of Physics - Chemistry - Biology Teacher Education, Dong Thap University, Vietnam
2 To Ong Vang Primary School, Dong Thap province, Vietnam
3 Tan Hiep High School, Kien Giang province, Vietnam
4 Mai Thanh The High School, Soc Trang province, Vietnam

Main Article Content

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.

Keywords

BPW91 functional, electron detachment energy, geometric structure, ionization energy, VB5−/0 clusters

Article Details

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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