Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study

摘要: The present study reports the geometry, electronic structure, growth behavior and stability of neutral ionized nickel encapsulated germanium clusters containing 1–20 atoms within framework a linear combination atomic orbital density functional theory (DFT) under spin polarized generalized gradient approximation. In pattern, Ni-capped Gen Ni-encapsulated appear mostly as theoretical ground state at particular size. To explain relative clusters, variation different parameters, such average binding energy per atom (BE), embedding (EE) fragmentation (FE) were studied together with size cluster. chemical e.g., gap between highest occupied lowest unoccupied molecular orbitals (HOMO–LUMO gap), ionization (IP), electron affinity (EA), potential (μ), hardness (η), polarizability etc. calculated are discussed. Finally, natural bond (NBO) analysis was applied to understand counting rule in most stable Ge10Ni importance results design Ge-based superatoms is