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Ngày xuất bản: 10/10/2020
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DOI: https://doi.org/10.52714/dthu.9.5.2020.818
Số xuất bản
Tập 9 Số 5 (2020): Chuyên san Khoa học Tự nhiên (Tiếng Anh)
Chuyên mục
Natural Sciences Issue
Trích dẫn bài báo
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. Tạp chí Khoa học Đại học Đồng Tháp, 9(5), 59-67. https://doi.org/10.52714/dthu.9.5.2020.818

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

Tran Van Tan1, Ngo Thi Phuoc An2, Tran Thanh Tuan3, Nguyen Thi Hong Hanh1, Nguyen Minh Thao1, Tran Quoc Tri1, Nguyen Hoang Lin4,
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

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Tóm tắt

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.

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

Từ khóa

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

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