STRUCTURES AND PROPERTIES OF ANIONIC AND CATIONIC CHROMIUM DOPED GERMANIUM CLUSTER GenCr─/+ (n=6-10)
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Minh N Đức, Quang DT, Ngân VT. STRUCTURES AND PROPERTIES OF ANIONIC AND CATIONIC CHROMIUM DOPED GERMANIUM CLUSTER GenCr─/+ (n=6-10). hueuni-jns [Internet]. 2017Nov.27 [cited 2024Oct.13];126(1D):113-24. Available from: https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/4433

Abstract

Geometrical and electronic properties of GenCr/+(n = 6-10) clusters have been investigated by using density function theory (DFT) at the B3P86/6-311+G(d) level. The results show that endohedral structure of the GenCr clusters appear at n = 10, while the GenCr+ clusters are exohedral structure. The growth behavior of GenCr+ clusters can be derived by replacing one Ge atom on Gen+1 cluster by one Cr atom and for GenCr clusters by adding one Ge atom on the Gen-1Cr clusters. The binding energy (Eb), fragment energy (Ef), band gap HOMO-LUMO, electron affinity (EA) and ionization potenial (IP) are discussed in details. Natural population analysis show that the Cr atom carries postive charge for all cationic clusters and for anionic clusters with n ≤ 8 while n ≥ 9 are contrast.

https://doi.org/10.26459/hueuni-jns.v126i1D.4433
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