Ionization energies and electron distributions of one-end open sandwich clusters: Eun(C8H8)n (n = 1-4)

Ryuta Takegami, Natsuki Hosoya, Jun Ichi Suzumura, Keizo Yada, Atsushi Nakajima, Satoshi Yabushita

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

The ionization energies of Eun(COT)n (n = 1-4) were found to decrease asymptotically with the cluster size. The low-spin state X and the high-spin state a were characterized with DFT calculations; their adiabatic energy difference was found to decrease with the cluster size. The calculated ionization energies of the X states reproduced the experimental size dependence. Those of the a states also agreed except for n = 1. These features were explained by the significant variation of the electrostatic potential at ionization sites. The state-specific permanent dipole moments were calculated to clarify the difference in the electronic states.

Original languageEnglish
Pages (from-to)169-174
Number of pages6
JournalChemical Physics Letters
Volume403
Issue number1-3
DOIs
Publication statusPublished - 2005 Feb 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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