Citation: Cheng-Gang LI, Ying-Qi CUI, Hao TIAN, Jie ZHANG, Qin-Qin SHAO, Zi-Gang SHEN, Bao-Zeng REN. Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB_2n^- (n=8-12) Clusters[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(8): 1523-1532. doi: 10.11862/CJIC.2022.150 shu

Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB_2n^- (n=8-12) Clusters

Cheng-Gang LI ^{1, 2} ,
Ying-Qi CUI ^1,, ,
Hao TIAN ¹ ,
Jie ZHANG ¹ ,
Qin-Qin SHAO ¹ ,
Zi-Gang SHEN ¹ ,
Bao-Zeng REN ²

1.
College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China
2.
School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, China

Corresponding author: Ying-Qi CUI, yqcui2007@163.com
Received Date: 8 February 2022
Revised Date: 9 May 2022

Figures(9)

The geometric structures, electronic, and thermodynamic properties of vanadium doped boron clusters, VB_2n^- (n=8 -12), were investigated systemically by using CALYPSO searching method and density functional theory. It is found that vanadium atom doping significantly modifies the structures of the boron clusters and strong the chem- ical activity of systems. A drum-shaped structure is the global minimum for VB₁₆^- cluster with C_2v point symmetry. Tubular-shaped VB₁₈^- and VB₂₀^- with C_2v and C_s symmetry exhibit a metal-centred tubular with a B ₂ unit over the B₁₆ and B ₁₈ drum, respectively. For VB₂₂^- and VB₂₄^- clusters, vanadium atom tends to encapsulate into boron cages. Based on the lowest energy structures, the charge transfer and polarizability were explored, the photoelectron spec- tra, infrared spectra, and Raman spectra were simulated, the fluxional bonds and aromatic properties were analyzed. At last, the thermodynamic properties were investigated, the thermodynamics parameters were discussed for the lowest energy structures of VB_2n^- (n=8-12) clusters.
- CALYPSO,
- VB_2n^- clusters,
- geometric structures,
- properties
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Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB2n- (n=8-12) Clusters

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Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB_2n^- (n=8-12) Clusters