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

doi:10.1016/j.cplett.2004.12.117

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

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

The ionization energies of Eu_n(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 language	English
Pages (from-to)	169-174
Number of pages	6
Journal	Chemical Physics Letters
Volume	403
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.12.117
Publication status	Published - 2005 Feb 14

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2004.12.117

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

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.",

author = "Ryuta Takegami and Natsuki Hosoya and Suzumura, {Jun Ichi} and Keizo Yada and Atsushi Nakajima and Satoshi Yabushita",

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AU - Takegami, Ryuta

AU - Hosoya, Natsuki

AU - Suzumura, Jun Ichi

AU - Yada, Keizo

AU - Nakajima, Atsushi

AU - Yabushita, Satoshi

N1 - Funding Information: This work was supported in part by Grants-in-Aids for Scientific Research, and for the 21st Century COE program ‘KEIO LCC’ both from the MEXT, Japan. Part of the computation was carried out using the computer facilities at the Research Center for Computational Science, Okazaki National Institutes.

PY - 2005/2/14

Y1 - 2005/2/14

N2 - 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.

AB - 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.

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

Abstract

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