Structure and stability of Con (pyridine) m - clusters: Absence of metal inserted structures

B. Douglas Edmonds, A. K. Kandalam, S. N. Khanna, X. Li, A. Grubisic, I. Khanna, K. H. Bowen

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

A synergistic approach combining the experimental photoelectron spectroscopy and theoretical electronic structure studies is used to probe the geometrical structure and the spin magnetic moment of Con (pyridine) m- clusters. It is predicted that the ground state of Co (pyridine)- is a structure where the Co atom is inserted in a CH bond. However, the insertion is marked by a barrier of 0.33 eV that is not overcome under the existing experimental conditions resulting in the formation of a structure where Co occupies a site above the pyridine plane. For Co2 (pyridine)-, a ground-state structure is predicted in which the Co2 diametric moiety is inserted in one of the CH bonds, but again because of a barrier, the structure which matches the photoelectron spectrum is a higher-energy isomer in which the Co2 moiety is bonded directly to nitrogen on the pyridine ring. In all cases, the Co sites have finite magnetic moments suggesting that the complexes may provide ways of making cluster-based magnetic materials.

Original languageEnglish (US)
Article number074316
JournalJournal of Chemical Physics
Volume124
Issue number7
DOIs
StatePublished - Feb 28 2006

Fingerprint

pyridines
Metals
metals
Magnetic moments
Ground state
magnetic moments
methylidyne
ground state
Magnetic materials
Photoelectron spectroscopy
Photoelectrons
magnetic materials
Isomers
Electronic structure
insertion
photoelectrons
Nitrogen
isomers
pyridine
photoelectron spectroscopy

All Science Journal Classification (ASJC) codes

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

Cite this

Douglas Edmonds, B. ; Kandalam, A. K. ; Khanna, S. N. ; Li, X. ; Grubisic, A. ; Khanna, I. ; Bowen, K. H. / Structure and stability of Con (pyridine) m - clusters : Absence of metal inserted structures. In: Journal of Chemical Physics. 2006 ; Vol. 124, No. 7.
@article{319e05e989794f209b2cec5c5263f846,
title = "Structure and stability of Con (pyridine) m - clusters: Absence of metal inserted structures",
abstract = "A synergistic approach combining the experimental photoelectron spectroscopy and theoretical electronic structure studies is used to probe the geometrical structure and the spin magnetic moment of Con (pyridine) m- clusters. It is predicted that the ground state of Co (pyridine)- is a structure where the Co atom is inserted in a CH bond. However, the insertion is marked by a barrier of 0.33 eV that is not overcome under the existing experimental conditions resulting in the formation of a structure where Co occupies a site above the pyridine plane. For Co2 (pyridine)-, a ground-state structure is predicted in which the Co2 diametric moiety is inserted in one of the CH bonds, but again because of a barrier, the structure which matches the photoelectron spectrum is a higher-energy isomer in which the Co2 moiety is bonded directly to nitrogen on the pyridine ring. In all cases, the Co sites have finite magnetic moments suggesting that the complexes may provide ways of making cluster-based magnetic materials.",
author = "{Douglas Edmonds}, B. and Kandalam, {A. K.} and Khanna, {S. N.} and X. Li and A. Grubisic and I. Khanna and Bowen, {K. H.}",
year = "2006",
month = "2",
day = "28",
doi = "10.1063/1.2164455",
language = "English (US)",
volume = "124",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "7",

}

Structure and stability of Con (pyridine) m - clusters : Absence of metal inserted structures. / Douglas Edmonds, B.; Kandalam, A. K.; Khanna, S. N.; Li, X.; Grubisic, A.; Khanna, I.; Bowen, K. H.

In: Journal of Chemical Physics, Vol. 124, No. 7, 074316, 28.02.2006.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Structure and stability of Con (pyridine) m - clusters

T2 - Absence of metal inserted structures

AU - Douglas Edmonds, B.

AU - Kandalam, A. K.

AU - Khanna, S. N.

AU - Li, X.

AU - Grubisic, A.

AU - Khanna, I.

AU - Bowen, K. H.

PY - 2006/2/28

Y1 - 2006/2/28

N2 - A synergistic approach combining the experimental photoelectron spectroscopy and theoretical electronic structure studies is used to probe the geometrical structure and the spin magnetic moment of Con (pyridine) m- clusters. It is predicted that the ground state of Co (pyridine)- is a structure where the Co atom is inserted in a CH bond. However, the insertion is marked by a barrier of 0.33 eV that is not overcome under the existing experimental conditions resulting in the formation of a structure where Co occupies a site above the pyridine plane. For Co2 (pyridine)-, a ground-state structure is predicted in which the Co2 diametric moiety is inserted in one of the CH bonds, but again because of a barrier, the structure which matches the photoelectron spectrum is a higher-energy isomer in which the Co2 moiety is bonded directly to nitrogen on the pyridine ring. In all cases, the Co sites have finite magnetic moments suggesting that the complexes may provide ways of making cluster-based magnetic materials.

AB - A synergistic approach combining the experimental photoelectron spectroscopy and theoretical electronic structure studies is used to probe the geometrical structure and the spin magnetic moment of Con (pyridine) m- clusters. It is predicted that the ground state of Co (pyridine)- is a structure where the Co atom is inserted in a CH bond. However, the insertion is marked by a barrier of 0.33 eV that is not overcome under the existing experimental conditions resulting in the formation of a structure where Co occupies a site above the pyridine plane. For Co2 (pyridine)-, a ground-state structure is predicted in which the Co2 diametric moiety is inserted in one of the CH bonds, but again because of a barrier, the structure which matches the photoelectron spectrum is a higher-energy isomer in which the Co2 moiety is bonded directly to nitrogen on the pyridine ring. In all cases, the Co sites have finite magnetic moments suggesting that the complexes may provide ways of making cluster-based magnetic materials.

UR - http://www.scopus.com/inward/record.url?scp=84858537081&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84858537081&partnerID=8YFLogxK

U2 - 10.1063/1.2164455

DO - 10.1063/1.2164455

M3 - Article

AN - SCOPUS:84858537081

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 7

M1 - 074316

ER -