Structural and optical properties of Si-doped Ag clusters

Junais Habeeb Mokkath, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)4885-4889
Number of pages5
JournalThe Journal of Physical Chemistry C
Volume118
Issue number9
DOIs
StatePublished - Feb 25 2014

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials

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