Journal of Inorganic and Organometallic Polymers and Materials

, Volume 24, Issue 1, pp 241–249

Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M = W, Mo, Ru, Co)

  • Delwar Hossain
  • Charles U. PittmanJr.
  • Steven R. Gwaltney
Article

DOI: 10.1007/s10904-013-9995-6

Cite this article as:
Hossain, D., Pittman, C.U. & Gwaltney, S.R. J Inorg Organomet Polym (2014) 24: 241. doi:10.1007/s10904-013-9995-6

Abstract

The structures and stabilities of a series of endohedral gold clusters containing ten gold atoms M@Au10 (M = W, Mo, Ru, Co) have been determined using density functional theory. The gradient-corrected functional BP86, the Tao-Perdew-Staroverov-Scuseria TPSS meta-GGA functional, and the hybrid density functionals B3LYP and PBE1PBE were employed to calculate the structures, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for these clusters. The LanL2DZ effective core potentials and the corresponding valence basis sets were employed. The M@Au10 (M = W, Mo, Ru, Co) clusters have higher binding energies than an empty Au10 cluster. In addition, the large HOMO–LUMO gaps suggest that the M@Au10 (M = W, Mo, Ru, Co) clusters are all likely to be stable chemically. The ionization potentials and electron affinities for these clusters are very high, and the W@Au10 and Mo@Au10 clusters have electron affinities similar to the super-halogen Al13.

Keywords

Gold nanoclustersDFTBinding energyElectron affinityIonization potential

Supplementary material

10904_2013_9995_MOESM1_ESM.doc (54 kb)
Supplementary material 1 (DOC 54 kb)

Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Delwar Hossain
    • 1
  • Charles U. PittmanJr.
    • 2
  • Steven R. Gwaltney
    • 2
    • 3
  1. 1.Department of ChemistryAllen UniversityColumbiaUSA
  2. 2.Department of ChemistryMississippi State UniversityMississippi StateUSA
  3. 3.Center for Environmental Health Sciences and HPCC Center for Computational SciencesMississippi State UniversityMississippi StateUSA