Multiple isomers in the photoelectron spectra of small mono-niobium carbide clusters

Ivan Iordanov, Jorge Osvaldo Sofo

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We calculate the photoelectron spectrum of small mono-niobium carbide clusters (NbCn) using density functional theory for clusters with n = 2-7 and the symmetry adapted cluster configuration interaction method for the smallest clusters (n = 2-4). Theoretical spectra of a single structure cannot explain all peaks present in the spectrum measured by Zhai et al. [J. Chem. Phys. 115, 5170 (2001)]. However, we can match all peaks in the experimental spectra if we assume that the beam contains a combination of cyclic and linear structures. This finding is even more surprising given the fact that some of the excited metastable geometries have energies as large as 0.5 eV above the ground state. Our result is confirmed by both theoretical approaches. We suggest further experiments, using additional beam cooling, to corroborate this observation.

Original languageEnglish (US)
Article number184310
JournalJournal of Chemical Physics
Volume134
Issue number18
DOIs
StatePublished - May 14 2011

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niobium carbides
Photoelectrons
Isomers
Ground state
Density functional theory
photoelectrons
isomers
Cooling
Geometry
Experiments
configuration interaction
density functional theory
cooling
ground state
niobium carbide
symmetry
geometry

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "We calculate the photoelectron spectrum of small mono-niobium carbide clusters (NbCn) using density functional theory for clusters with n = 2-7 and the symmetry adapted cluster configuration interaction method for the smallest clusters (n = 2-4). Theoretical spectra of a single structure cannot explain all peaks present in the spectrum measured by Zhai et al. [J. Chem. Phys. 115, 5170 (2001)]. However, we can match all peaks in the experimental spectra if we assume that the beam contains a combination of cyclic and linear structures. This finding is even more surprising given the fact that some of the excited metastable geometries have energies as large as 0.5 eV above the ground state. Our result is confirmed by both theoretical approaches. We suggest further experiments, using additional beam cooling, to corroborate this observation.",
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Multiple isomers in the photoelectron spectra of small mono-niobium carbide clusters. / Iordanov, Ivan; Sofo, Jorge Osvaldo.

In: Journal of Chemical Physics, Vol. 134, No. 18, 184310, 14.05.2011.

Research output: Contribution to journalArticle

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AU - Sofo, Jorge Osvaldo

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