Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study

Xiaojun Wu, X. C. Zeng

Research output: Contribution to journalArticle

94 Citations (Scopus)

Abstract

Adsorption of transition atoms on a (8,0) zigzag single-walled boron nitride (BN) nanotube has been investigated using density-functional theory methods. Main focuses have been placed on configurations corresponding to the located minima of the adsorbates, the corresponding binding energies, and the modified electronic properties of the BN nanotubes due to the adsorbates. We have systemically studied a series of metal adsorbates including all 3d transition-metal elements (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) and two group-VIIIA transition-metal elements (Pd and Pt). We found that many transition-metal atoms can be chemically adsorbed on the outer surface of the BN nanotubes and that the adsorption process is typically exothermic. Upon adsorption, the binding energies of the Sc, Ti, Ni, Pd, and Pt atoms are relatively high (> 1.0 eV), while those of V, Fe, and Co atoms are modest, ranging from 0.62 to 0.92 eV. Mn atom forms a weak bond with the BN nanotube, while Zn atom cannot be chemically adsorbed on the BN nanotube. In most cases, the adsorption of transition-metal atoms can induce certain impurity states within the band gap of the pristine BN nanotube, thereby reducing the band gap. Most metal-adsorbed BN nanotubes exhibit nonzero magnetic moments, contributed largely by the transition-metal atoms.

Original languageEnglish (US)
Article number044711
JournalJournal of Chemical Physics
Volume125
Issue number4
DOIs
StatePublished - Aug 14 2006

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boron nitrides
Nanotubes
Transition metals
nanotubes
transition metals
Adsorption
Atoms
adsorption
atoms
Adsorbates
Binding energy
Chemical elements
Energy gap
binding energy
Metals
boron nitride
Magnetic moments
Electronic properties
metals
Density functional theory

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Adsorption of transition-metal atoms on boron nitride nanotube : A density-functional study. / Wu, Xiaojun; Zeng, X. C.

In: Journal of Chemical Physics, Vol. 125, No. 4, 044711, 14.08.2006.

Research output: Contribution to journalArticle

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