DFT study of electronic structure and geometry of anionic copper clusters Cun- (n = 11, 12, 13)

Vitaly E. Matulis, Dennis M. Palagin, Aliaksei S. Mazheika, Oleg A. Ivashkevich

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)

Abstract

Based on both total energy calculations and comparison of experimental and calculated characteristics of photoelectron spectra (PHES), the structural assignment of Cu11-, Cu12- and Cu13- clusters has been made using DFT model with previously developed S2LYP functional. In case of Cu13- cluster our decisions were also based on similarity of the geometries of copper and sodium clusters. The calculated characteristics of PHES for all the assigned structures are in excellent agreement with the experimental ones. The assigned geometries of Cu11- and Cu12- have been compared with those of recently established structures of silver clusters, which turned out to be very similar. In the meantime, the structure of the most stable Cu13- cluster is significantly distorted in comparison with the structure of Na13- cluster.

Original languageEnglish
Pages (from-to)66-71
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume857
Issue number1-3
DOIs
Publication statusPublished - 30 May 2008
Externally publishedYes

Keywords

  • Copper clusters
  • Density functional theory
  • Electronic structure
  • Geometry
  • Photoelectron spectra

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