Ab initio study of structural, electronic, and magnetic properties of V n (C 60) m Complexes

Xiuyun Zhang, Jinlan Wang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

We have studied structural, electronic, and magnetic properties of transition-metal-fullerene complexes Vn(C60)m,(n, m) = (1, 1), (1, 2), (2, 3), (3, 4), (4, 4), by means of a density functional theory method. We have examined relative stabilities of complexes with different V-C60 binding sites (V atoms are bound to either pentagonal or hexagonal rings of C60) and with different stacking configurations (linear or nonlinear). The linearly stacked sandwichlike complexes with V atoms binding to hexagonal rings of C60 are the most stable for (n, m) = (n, n + 1), although nonlinearly stacked configurations can be energetically competitive. For (n, m) = (1, 1), the V atom tends to bind to a pentagonal ring of the C60 molecule. For (n, m) = (4, 4), a riceball-like structure is found to be the most stable. Except for (n, m) = (1,1), the lowest-energy structures of the complexes are generally in their lowest spin states.

Original languageEnglish (US)
Pages (from-to)5406-5413
Number of pages8
JournalJournal of Physical Chemistry A
Volume113
Issue number18
DOIs
StatePublished - May 7 2009

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Electronic properties
Structural properties
Magnetic properties
magnetic properties
Atoms
rings
electronics
Fullerenes
atoms
configurations
fullerenes
Transition metals
Density functional theory
transition metals
Binding Sites
density functional theory
Molecules
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Ab initio study of structural, electronic, and magnetic properties of V n (C 60) m Complexes. / Zhang, Xiuyun; Wang, Jinlan; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry A, Vol. 113, No. 18, 07.05.2009, p. 5406-5413.

Research output: Contribution to journalArticle

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abstract = "We have studied structural, electronic, and magnetic properties of transition-metal-fullerene complexes Vn(C60)m,(n, m) = (1, 1), (1, 2), (2, 3), (3, 4), (4, 4), by means of a density functional theory method. We have examined relative stabilities of complexes with different V-C60 binding sites (V atoms are bound to either pentagonal or hexagonal rings of C60) and with different stacking configurations (linear or nonlinear). The linearly stacked sandwichlike complexes with V atoms binding to hexagonal rings of C60 are the most stable for (n, m) = (n, n + 1), although nonlinearly stacked configurations can be energetically competitive. For (n, m) = (1, 1), the V atom tends to bind to a pentagonal ring of the C60 molecule. For (n, m) = (4, 4), a riceball-like structure is found to be the most stable. Except for (n, m) = (1,1), the lowest-energy structures of the complexes are generally in their lowest spin states.",
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