Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters: can met-cars form from these FCC structures?

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Abstract

The face centered cubic (FCC) Ti14C13+ structure was calculated by applying the intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock method (INDO SCF UHF) after proper parametrization. The optimized Ti13C13+ structure, derived by removing a Ti atom from the corner of the FCC structure, is significantly more stable (by about 220 kcal/mol) than the one derived by removing a Ti atom from the middle of the face. This result implies that the Ti8C13+ met-car cannot form by photodissociation of six Ti atoms from the middle of the FCC faces. An alternative structure for the Ti14C13+ cluster is presented.

Original languageEnglish (US)
Pages (from-to)447-453
Number of pages7
JournalChemical Physics Letters
Volume247
Issue number4-6
DOIs
StatePublished - Dec 29 1995

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Railroad cars
Atoms
Photodissociation
atoms
photodissociation
self consistent fields

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters: can met-cars form from these FCC structures?",
abstract = "The face centered cubic (FCC) Ti14C13+ structure was calculated by applying the intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock method (INDO SCF UHF) after proper parametrization. The optimized Ti13C13+ structure, derived by removing a Ti atom from the corner of the FCC structure, is significantly more stable (by about 220 kcal/mol) than the one derived by removing a Ti atom from the middle of the face. This result implies that the Ti8C13+ met-car cannot form by photodissociation of six Ti atoms from the middle of the FCC faces. An alternative structure for the Ti14C13+ cluster is presented.",
author = "Arshad Khan",
year = "1995",
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doi = "10.1016/S0009-2614(95)01264-8",
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pages = "447--453",
journal = "Chemical Physics Letters",
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T1 - Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters

T2 - can met-cars form from these FCC structures?

AU - Khan, Arshad

PY - 1995/12/29

Y1 - 1995/12/29

N2 - The face centered cubic (FCC) Ti14C13+ structure was calculated by applying the intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock method (INDO SCF UHF) after proper parametrization. The optimized Ti13C13+ structure, derived by removing a Ti atom from the corner of the FCC structure, is significantly more stable (by about 220 kcal/mol) than the one derived by removing a Ti atom from the middle of the face. This result implies that the Ti8C13+ met-car cannot form by photodissociation of six Ti atoms from the middle of the FCC faces. An alternative structure for the Ti14C13+ cluster is presented.

AB - The face centered cubic (FCC) Ti14C13+ structure was calculated by applying the intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock method (INDO SCF UHF) after proper parametrization. The optimized Ti13C13+ structure, derived by removing a Ti atom from the corner of the FCC structure, is significantly more stable (by about 220 kcal/mol) than the one derived by removing a Ti atom from the middle of the face. This result implies that the Ti8C13+ met-car cannot form by photodissociation of six Ti atoms from the middle of the FCC faces. An alternative structure for the Ti14C13+ cluster is presented.

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