2020
DOI: 10.22541/au.159863194.48546240
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Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters

Abstract: In the present report, the structural stability order and electronic properties of the transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage has been carried out at B3LYP/LANL2DZ ECP level by using spin polarized density functional theory. Initially, we selected five lowest energy structure of neutral TM doped Ge12 cluster with high symmetry point like D6h-symmetric hexagonal prism (HP), the D6d-symmetric hexagonal anti-prism (HAP), D2d-symmetric bi-capped pentagonal prism (BPP), perfect icosah… Show more

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