The structure of triniobium dinitride from zero electron kinetic energy photoelectron spectroscopy and density functional calculations

Dong Sheng Yang; Marek Z. Zgierski; Attila Bérces; Peter A. Hackett; Ana Martinez; Dennis R. Salahub

doi:10.1016/S0009-2614(97)00885-3

The structure of triniobium dinitride from zero electron kinetic energy photoelectron spectroscopy and density functional calculations

Dong Sheng Yang
, Marek Z. Zgierski
, Attila Bérces
, Peter A. Hackett
, Ana Martinez
, Dennis R. Salahub

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

Zero electron kinetic energy photoelectron spectra are reported for Nb₃N₂. The geometry of the cluster was determined by comparing the experiments with density functional and Franck-Condon factor calculations. Both the neutral and cation have a three dimensional C_2v symmetry with each of the two nitrogen bridging two niobium atoms of the metal isosceles triangle. The symmetric deformation of niobium vibrations in the ion has a frequency of 257 cm^-1. The asymmetric niobium stretching of the ion is 17 cm^-1 larger than that of the neutral. Bonding between niobium and nitrogen is stronger in the ion than in the neutral.

Original language	English
Pages (from-to)	71-78
Number of pages	8
Journal	Chemical Physics Letters
Volume	277
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(97)00885-3
State	Published - Oct 3 1997

Bibliographical note

Funding Information:
We thank Tucker Carrington and Pierre-Nicholas Roy for providing the spectral simulation program. AB acknowledges a Canadian Government Visiting Fellowship. AM thanks the Laboratorio de Visualiza-

Funding

We thank Tucker Carrington and Pierre-Nicholas Roy for providing the spectral simulation program. AB acknowledges a Canadian Government Visiting Fellowship. AM thanks the Laboratorio de Visualiza-

Funders
Natural Sciences and Engineering Research Council of Canada
Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(97)00885-3

Cite this

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title = "The structure of triniobium dinitride from zero electron kinetic energy photoelectron spectroscopy and density functional calculations",

abstract = "Zero electron kinetic energy photoelectron spectra are reported for Nb3N2. The geometry of the cluster was determined by comparing the experiments with density functional and Franck-Condon factor calculations. Both the neutral and cation have a three dimensional C2v symmetry with each of the two nitrogen bridging two niobium atoms of the metal isosceles triangle. The symmetric deformation of niobium vibrations in the ion has a frequency of 257 cm-1. The asymmetric niobium stretching of the ion is 17 cm-1 larger than that of the neutral. Bonding between niobium and nitrogen is stronger in the ion than in the neutral.",

author = "Yang, \{Dong Sheng\} and Zgierski, \{Marek Z.\} and Attila B{\'e}rces and Hackett, \{Peter A.\} and Ana Martinez and Salahub, \{Dennis R.\}",

note = "Funding Information: We thank Tucker Carrington and Pierre-Nicholas Roy for providing the spectral simulation program. AB acknowledges a Canadian Government Visiting Fellowship. AM thanks the Laboratorio de Visualiza-",

year = "1997",

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doi = "10.1016/S0009-2614(97)00885-3",

language = "English",

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TY - JOUR

T1 - The structure of triniobium dinitride from zero electron kinetic energy photoelectron spectroscopy and density functional calculations

AU - Yang, Dong Sheng

AU - Zgierski, Marek Z.

AU - Bérces, Attila

AU - Hackett, Peter A.

AU - Martinez, Ana

AU - Salahub, Dennis R.

N1 - Funding Information: We thank Tucker Carrington and Pierre-Nicholas Roy for providing the spectral simulation program. AB acknowledges a Canadian Government Visiting Fellowship. AM thanks the Laboratorio de Visualiza-

PY - 1997/10/3

Y1 - 1997/10/3

N2 - Zero electron kinetic energy photoelectron spectra are reported for Nb3N2. The geometry of the cluster was determined by comparing the experiments with density functional and Franck-Condon factor calculations. Both the neutral and cation have a three dimensional C2v symmetry with each of the two nitrogen bridging two niobium atoms of the metal isosceles triangle. The symmetric deformation of niobium vibrations in the ion has a frequency of 257 cm-1. The asymmetric niobium stretching of the ion is 17 cm-1 larger than that of the neutral. Bonding between niobium and nitrogen is stronger in the ion than in the neutral.

AB - Zero electron kinetic energy photoelectron spectra are reported for Nb3N2. The geometry of the cluster was determined by comparing the experiments with density functional and Franck-Condon factor calculations. Both the neutral and cation have a three dimensional C2v symmetry with each of the two nitrogen bridging two niobium atoms of the metal isosceles triangle. The symmetric deformation of niobium vibrations in the ion has a frequency of 257 cm-1. The asymmetric niobium stretching of the ion is 17 cm-1 larger than that of the neutral. Bonding between niobium and nitrogen is stronger in the ion than in the neutral.

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DO - 10.1016/S0009-2614(97)00885-3

M3 - Article

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The structure of triniobium dinitride from zero electron kinetic energy photoelectron spectroscopy and density functional calculations

Abstract

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