Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

Yuuichi Orimoto, Feng Long Gu, Jacek Korchowiec, Akira Imamura, Yuriko Aoki

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under the influence of an applied electric field. It was found that the donor pyrrole ring causes the delocalization of electrons over the molecular wire regardless of the spin-orientation. In addition, nitronyl nitroxide as a radical unit shows two important features. First, it changes the spin-distribution of the delocalized electrons from same ratio of α- and β-spins to dominant β-spin. Second, it shifts the distribution of electrons in the same direction as that of the applied electric field.

Original languageEnglish
Pages (from-to)493-501
Number of pages9
JournalTheoretical Chemistry Accounts
Volume125
Issue number3-6
DOIs
Publication statusPublished - Mar 2010

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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