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

25 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-

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(97)00885-3

Cite this

@article{fdbd97f47a0b4e5c87b5ef9dbd524c49,

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",

month = oct,

day = "3",

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

language = "English",

volume = "277",

pages = "71--78",

number = "1-3",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=0031551549&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031551549&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(97)00885-3

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

M3 - Article

AN - SCOPUS:0031551549

SN - 0009-2614

VL - 277

SP - 71

EP - 78

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this