A Comparison of Structure, Stability of Neutral and Cationic Vanadium-doped Germanium Clusters GenV0/+ (n = 2 - 8) using Density Function Theory
Main Article Content
Abstract
The geometries, stabilities, and electronic properties of vanadium-doped germanium clusters GenV0/+ (n=2-8) were systematically investigated using density functional theory (DFT) at the PBE level and the 6-311+G(d) basis set. The results show that the geometries of
the neutral and cationic structures of the clusters are significantly different at n = 6 or 7 structures. The ground state of neutral clusters is a doublet, except Ge2V (quartet) while that of cationic clusters is a triplet, except Ge8V- (singlet). The average binding energy values increase with the increasing cluster size, and these values are more stable for the cationic clusters than for the neutral clusters at the same size. Furthermore, the calculated values of fragmentation energy, second-order energy difference, HOMO-LUMO gap, and adiabatic ionization potential suggest that the neutral clusters are higher stability at n = 2, 5, 8 structures and the cation clusters are more stable at n = 2, 3, 5 and 6 structures.
Keywords:
PBE, germanium, binding energy, cluster.
References
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https://doi.org/10.1021/acs.jpca.7b00881.
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[12] J. J. BelBruno, A. Burnin, Small Germanium Sulfide Clusters: Mass Spectrometry and Density Functional Calculations, Physical Chemistry Chemical Physics, Vol. 12, No. 30, 2010, pp. 8557-8563,
https://doi.org/10.1039/c003704d.
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[14] C. Siouani, S. Mahtout, F. Rabilloud, Structure, Stability, and Electronic Properties of Niobium-germanium and Tantalum-germanium Vlusters, Journal of Molecular Modeling, Vol. 25, No. 5, 2019, pp. 113, https://doi.org/10.1007/s00894-019-3988-5.
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[18] V. T. Tran, M. T. Nguyen, Q. T. Tran, Computational Investigation of the Geometrical and Electronic Structures of VGen–/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method, The Journal of Physical Chemistry A, Vol. 121, No. 40, 2017, pp. 7787-7796, https://doi.org/ 10.1021/acs.jpca.7b08351.
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