CCSD calculations on C(14), C(18), and C(22) carbon clusters.

CCSD calculations on C(14), C(18), and C(22) carbon clusters. Research Abstract Details 

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CCSD calculations on C(14), C(18), and C(22) carbon clusters. Abstract Text:

Sundaram Arulmozhiraja,Takahisa Ohno,

The structure and energetics of the ring isomers of C(4n+2) (n=3-5) carbon clusters were studied by using coupled-cluster singles and doubles excitation theory to overcome the vast differences existing in the literature. The results obtained in the present study clearly indicate that C(14), C(18), and C(22) carbon rings have bond-length and bond-angle alternated acetylenic minimum energy structures. Contrarily, density functional theory calculations were unable to predict these acetylenic-type structures and they ended up with the cumulenic structures. It is found from the coupled-cluster studies that the lowest-energy ring isomer for the first two members of C(4n+2) series is a bond-angle alternated cumulenic D((2n+1)h) symmetry structure while the same for the remaining members is a bond-length and bond-angle alternated C((2n+1)h) symmetry structure. In C(4n+2) carbon rings, Peierls-type distortion, transformation from bond-angle alternated to bond-length alternated minimum energy structures, occurs at C(14) carbon ring.

CCSD calculations on C(14), C(18), and C(22) carbon clusters. Publishing Authors By Initials

S Arulmozhiraja,T Ohno,

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CCSD calculations on C(14), C(18), and C(22) carbon clusters. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 114301

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ISSN: 0021-9606

DAY: 21

MONTH: Mar

YEAR: 2008

CCSD calculations on C(14), C(18), and C(22) carbon clusters. Information

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LANGUAGE: eng

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Grant and Affiliation Information for CCSD calculations on C(14), C(18), and C(22) carbon clusters.

AFFILIATION: Computational Materials Science Center, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan.

Country: United States

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MEDLINETA: J Chem Phys

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