STRUCTURES AND PROPERTIES OF ANIONIC AND CATIONIC CHROMIUM DOPED GERMANIUM CLUSTER GenCr─/+ (n=6-10)

Abstract

Geometrical and electronic properties of Ge_nCr^─/+(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 Ge_nCr^─ clusters appear at n = 10, while the Ge_nCr⁺ clusters are exohedral structure. The growth behavior of Ge_nCr⁺ clusters can be derived by replacing one Ge atom on Ge_n+1 cluster by one Cr atom and for Ge_nCr^─ clusters by adding one Ge atom on the Ge_n-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.