Anion photoelectron spectroscopy and density functional investigation of vanadium carbide clusters

Kenneth Knappenberger, C. E. Jones, M. A. Sobhy, I. Iordanov, Jorge Osvaldo Sofo, A. W. Castleman

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The influence of source conditions on vanadium-carbon cluster formation in a methane-vanadium plasma is explored and analyzed by photoelectron spectroscopy, revealing that the metal-carbon ratio has substantial influence over the cluster products. Experiments that employ large methane content produce carbon-rich mono- and divanadium carbides. The carbon-rich clusters show a preference for the formation of cyclic neutral and linear ionic structures. When the methane concentration is decreased, VmCn clusters are formed with m = 1-4 and n = 2-8. The photoelectron spectra of clusters formed under these conditions are indicative of a three-dimensional network. We have measured a significantly lower vertical electron affinity for the VC 2, V2C3, and V4C6 clusters compared with proximate species. Interestingly, the VC2 species is a proposed building block of the M8C12 Met-Car cluster, and the 2,3 and 4,6 clusters correspond to the 1/4 and 1/2 Met-Car cages, respectively. This correlation is taken as evidence of their importance in the formation of the larger Met-Car species. These results are supported by density functional theory (DFT) calculations carried out at the PBE/GGA level.

Original languageEnglish (US)
Pages (from-to)12814-12821
Number of pages8
JournalJournal of Physical Chemistry A
Volume110
Issue number47
DOIs
StatePublished - Nov 30 2006

Fingerprint

vanadium carbides
Vanadium
Methane
Photoelectron spectroscopy
Anions
Carbides
Railroad cars
Carbon
photoelectron spectroscopy
anions
Carbon clusters
Electron affinity
Photoelectrons
Density functional theory
methane
carbon
Metals
vanadium
Plasmas
electron affinity

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Knappenberger, Kenneth ; Jones, C. E. ; Sobhy, M. A. ; Iordanov, I. ; Sofo, Jorge Osvaldo ; Castleman, A. W. / Anion photoelectron spectroscopy and density functional investigation of vanadium carbide clusters. In: Journal of Physical Chemistry A. 2006 ; Vol. 110, No. 47. pp. 12814-12821.
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Anion photoelectron spectroscopy and density functional investigation of vanadium carbide clusters. / Knappenberger, Kenneth; Jones, C. E.; Sobhy, M. A.; Iordanov, I.; Sofo, Jorge Osvaldo; Castleman, A. W.

In: Journal of Physical Chemistry A, Vol. 110, No. 47, 30.11.2006, p. 12814-12821.

Research output: Contribution to journalArticle

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