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

27 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

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Ionization potential
electron distribution
energy distribution
ionization
Electrons
Dipole moment
Electronic states
Discrete Fourier transforms
Ionization
Electrostatics
energy
dipole moments
electrostatics
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Ionization energies and electron distributions of one-end open sandwich clusters : Eun(C8H8)n (n = 1-4). / Takegami, Ryuta; Hosoya, Natsuki; Suzumura, Jun Ichi; Yada, Keizo; Nakajima, Atsushi; Yabushita, Satoshi.

In: Chemical Physics Letters, Vol. 403, No. 1-3, 14.02.2005, p. 169-174.

Research output: Contribution to journalArticle

Takegami, Ryuta ; Hosoya, Natsuki ; Suzumura, Jun Ichi ; Yada, Keizo ; Nakajima, Atsushi ; Yabushita, Satoshi. / Ionization energies and electron distributions of one-end open sandwich clusters : Eun(C8H8)n (n = 1-4). In: Chemical Physics Letters. 2005 ; Vol. 403, No. 1-3. pp. 169-174.
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