Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Sinq (n = 1–10; q = 0, ±1)

摘要: A systematic investigation of rhodium-doped silicon clusters, Rh2Si with n = 1–10 and q = 0, ±1, in the neutral, anionic, cationic states is performed using density functional theory approach at B3LYP/GENECP level. According to optimum mostly equilibrium geometries prefer three-dimensional structures for n = 2–10. When n = 10, one Rh atom 10 0,±1 clusters completely falls into center Si frame, cage-like are formed. The 1,6–9 + 5,7,9 − significantly deform their corresponding neutral geometries, which line calculated ionization potential electron affinity values. relative stabilities lowest-energy analyzed on basis binding energy, fragmentation second-order energy difference, HOMO–LUMO gaps. theoretical results confirm that Rh2Si6 −, Rh2Si6, + more stable than neighboring ones. natural population analysis reveals charges transfer from atoms except Rh2Si+. In addition, relationship between static polarizability gaps discussed.