Theoretical optical absorption and photoelectron spectra of small endohedral gold clusters

Chad Killblane, Yi Gao, X. C. Zeng

Research output: Contribution to journalArticle

1 Scopus citations


Tunable nano-materials are becoming increasingly important in both theoretical and experimental studies, and as such it is important to have a better understanding of their properties. To that end we have carried out a density functional study of a series of transition metal-doped endohedral gold clusters. We have predicted a variety of properties for these clusters, as well as the optical and photo-electron spectra for each.

Original languageEnglish (US)
Pages (from-to)359-363
Number of pages5
JournalJournal of Computational and Theoretical Nanoscience
Issue number2
Publication statusPublished - Feb 1 2009



  • Density functional theory
  • Endohedral
  • Gold cluster
  • Optical absorption
  • Photo-electron spectrum

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

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