Journal of Materials Science

, Volume 50, Issue 18, pp 6180–6196 | Cite as

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

  • Shuai Zhang
  • Yu Zhang
  • Xingqiang Yang
  • Cheng Lu
  • Genquan Li
  • Zhiwen Lu
Original Paper

Abstract

A systematic investigation of rhodium-doped silicon clusters, Rh2Sinq with n = 1–10 and q = 0, ±1, in the neutral, anionic, and cationic states is performed using density functional theory approach at B3LYP/GENECP level. According to the optimum Rh2Sinq clusters, mostly equilibrium geometries prefer the three-dimensional structures for n = 2–10. When n = 10, one Rh atom in Rh2Si100,±1 clusters completely falls into the center of Si frame, and cage-like Rh2Si100,±1 geometries are formed. The Rh2Si1,6–9+ and Rh2Si5,7,9 clusters significantly deform their corresponding neutral geometries, which are in line with the calculated ionization potential and electron affinity values. The relative stabilities of Rh2Sinq clusters for the lowest-energy structures are analyzed on the basis of binding energy, fragmentation energy, second-order energy difference, and HOMO–LUMO gaps. The theoretical results confirm that the Rh2Si6, Rh2Si6, and Rh2Si6+ clusters are more stable than their neighboring ones. The natural population analysis reveals that the charges in Rh2Sinq clusters transfer from the Si atoms to the Rh atoms except Rh2Si+. In addition, the relationship between static polarizability and HOMO–LUMO gaps is discussed.

Supplementary material

10853_2015_9175_MOESM1_ESM.doc (181 kb)
Supplementary material 1 (DOC 181 kb)

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Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  • Shuai Zhang
    • 1
  • Yu Zhang
    • 1
  • Xingqiang Yang
    • 1
  • Cheng Lu
    • 1
    • 2
  • Genquan Li
    • 1
  • Zhiwen Lu
    • 1
  1. 1.Department of PhysicsNanyang Normal UniversityNanyangChina
  2. 2.State Key Laboratory of Superhard MaterialsJilin UniversityChangchunChina

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