The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

Abstract

Geometries associated relative stabilities, averaged binding energy, fragmentation energy, second-order energy difference and energy gaps of V-doped germanium cationic clusters GenV+ (n = 9-13) have been investigated by using density functional theory with the BP86 exchange-correlation potential and effective core potential (ECP) LanL2DZ basis sets. Natural population analysis charge is also examined to understand the associated charge transfer in structures of clusters. When an electron is removed from neutral cluster GenV to form the cation cluster GenV+, geometric structure of the lowest energy isomers change. The endohedral cage structure of the cation clusters appears at n = 10 in the cluster Ge10V+. The lowest energy isomers of cation cluster are in triplet state or singlet state. The cluster Ge10V+ is found to be the most stable in terms of stability parameters in the all system GenV+ (n = 9 - 13).
 Keywords: BP86/LANL2DZ, binding energy, V-Ge clusters, structure of clusters.
 References
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A Comparison of Structure, Stability of Neutral and Cationic Vanadium-doped Germanium Clusters GenV0/+ (n = 2 - 8) by using Density Function Theorym clusters GenV0/+ (n = 2 - 8) by using density function theory

“…Phương pháp phiếm hàm mật độ (DFT) được nhiều nhà khoa học sử dụng nhằm dự đoán cấu trúc, độ bền và tính chất electron của các cluster kim loại [3,5,6,9]. Trong nhiều phiếm hàm trao đổitương quan được sử dụng đối với phương pháp DFT thì phiếm hàm PBE (Perdew-Burke-Ernzerhof) [10] tỏ ra đạt được kết quả tốt, có độ tin cậy cao, phù hợp với các giá trị thực nghiệm cho các hệ cluster của germanium [11][12][13][14][15].…”

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“…This was a continuation of our research interest in designing, making, and looking into the similarities between molecules of new fused molecules. Aromatic ring systems, especially fivemembered heterocyclic ring systems, can be added to make derivatives with the best size, but the aromaticity of these rings can have an unpredictable effect on the affinity of the binding site [10]. In addition, the stacking formation between the aromatic rings may make molecules that are stacked more stable.…”