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Solvation of clyclopentadienyl and substituted clyclopentadienyl radicals in small clusters. III. Pre-reactive clusters
The hydrogen abstraction reaction between cyclopentadienyl radicals [Xcpd, X = H, CH3(m), F, CN] and substituted methanes (CH4, C2H6, CH3CH2OH, CH3Cl, CH2F2, CHF3, and CH3OH) is studied for the isolat...
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Density functional study of carbon clusters C2n (2 <= n <= 16). I. Structure and bonding in the neutral clusters

J. Chem. Phys. 110, 5189 (1999); doi:10.1063/1.478414

Issue Date: 15 March 1999

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R. O. Jones
Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany
Density functional calculations have been performed for many isomers of neutral carbon clusters Cn (4 <= n <= 32, n even) using both local spin density (LSD) and gradient-corrected (Becke–Perdew) approximations to the exchange-correlation energy. The stable isomers include chains, rings, cages, and graphitic ("plate " and "bowl") structures, and we observe a fourfold periodicity in several structural classes as n changes. Stable cages exist for all clusters with n >= 8, and double rings are less stable than the monocyclic rings in all cases. Most planar structures have low-frequency out-of-plane vibrations. Gradient corrections often change the ordering of the energies of the isomers, but the effects are remarkably regular within a given structural type. ©1999 American Institute of Physics.
History: Received 25 September 1998; accepted 4 December 1998
Permalink: http://link.aip.org/link/?JCPSA6/110/5189/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters
  • 33.15.Bh
    Molecular properties and interactions with photons Properties of molecules and molecular ions General molecular conformation and symmetry; stereochemistry
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • YEAR: 1999

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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