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

Arshad Khan

doi:10.1016/S0009-2614(95)01264-8

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

Arshad Khan

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

5 Scopus citations

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 language	English (US)
Pages (from-to)	447-453
Number of pages	7
Journal	Chemical Physics Letters
Volume	247
Issue number	4-6
DOIs	https://doi.org/10.1016/S0009-2614(95)01264-8
State	Published - Dec 29 1995

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(95)01264-8

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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.",

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

Abstract

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