Double metallocene nanowires

Xiaojun Wu, Cheng Zeng Xiao

Research output: Contribution to journalArticle

52 Scopus citations

Abstract

(Figure Presented) The structural, electronic, and magnetic properties of double metallocene nanowires PnM2 (Pn = C8H6, M = V, Cr, Mn, Co, and Ni) are investigated within the framework of gradient-corrected density functional theory. The PnMn2 nanowire is predicted to be ferromagnetic while other nanowires are either antiferromagnitic or nonmagnetic. In addition, the PnMn2 nanowire exhibits zigzag-like structural distortion that might result from the Peierls instability. The PnV2 nanowire has the largest cohesive energy and shortest metal-metal distance and is likely the most stable structure among the 1D double metallocene nanowires.

Original languageEnglish (US)
Pages (from-to)14246-14248
Number of pages3
JournalJournal of the American Chemical Society
Volume131
Issue number40
DOIs
StatePublished - Oct 14 2009

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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