STRUCTURES OF BENZENE CLUSTERS

Zhiqiang Li, Kaoru Ohno, Yoshiyuki Kawazoe, Masuhiro Mikami and Yuji Masuda
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Zhiqiang Li: Institute for Materials Research, Tohoku University, Sendai 980-77, Japan
Kaoru Ohno: Institute for Materials Research, Tohoku University, Sendai 980-77, Japan
Yoshiyuki Kawazoe: Institute for Materials Research, Tohoku University, Sendai 980-77, Japan
Masuhiro Mikami: Research Center for Computational Science, Fujitsu Limited, Chiba 261, Japan
Yuji Masuda: Research Center for Computational Science, Fujitsu Limited, Chiba 261, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 359-363

Abstract: The structures of small benzene clusters(C6H6)n(n=2–8)have been calculated using the discrete variational method (DVM) in the framework of local-density functional approximation (LDA) and molecular dynamics (MD) simulations. The structure of benzene dimer by our calculation is in good agreement with the Hartree–Fock studies. The structure of trimer is first optimized by MD with the intermolecular potential obtained fromab-initiostudy, and the intramolecule force field of Dreiding. Further calculations are carried out by DVM. We obtain the structure of benzene trimer from first principles calculation, and the optimized structure is a triangle havingbloodstrainconstructed from the T-type benzene dimer which is expected to be stable experimentally. The structures of tetramer to octamer molecules are obtained by MD and compared with previous calculations and experiments. Consistent structure patterns stemming from the fundamental T-shape dimer are found for all clusters.

Date: 1996
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DOI: 10.1142/S0218625X96000656

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