Double metallocene nanowires

Xiaojun Wu, Xiao C Zeng

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

(Figure Presented) The structural, electronic, and magnetic properties of double metallocene nanowires PnM 2 (Pn = C8H 6 , M = V, Cr, Mn, Co, and Ni) are investigated within the framework of gradient-corrected density functional theory. The PnMn 2 nanowire is predicted to be ferromagnetic while other nanowires are either antiferromagnitic or nonmagnetic. In addition, the PnMn 2 nanowire exhibits zigzag-like structural distortion that might result from the Peierls instability. The PnV 2 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

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Nanowires
Metals
Electronic properties
Density functional theory
metallocene
Structural properties
Magnetic properties

ASJC Scopus subject areas

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

Cite this

Double metallocene nanowires. / Wu, Xiaojun; Zeng, Xiao C.

In: Journal of the American Chemical Society, Vol. 131, No. 40, 14.10.2009, p. 14246-14248.

Research output: Contribution to journalArticle

Wu, Xiaojun ; Zeng, Xiao C. / Double metallocene nanowires. In: Journal of the American Chemical Society. 2009 ; Vol. 131, No. 40. pp. 14246-14248.
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