Energetics and structures of small benzene clusters

Zhi qiang Li, Kaoru Ohno, Yoshiyuki Kawazoe, Masuhiro Mikami, Yuji Masuda

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


The structures of small benzene clusters (C6H6)n (n = 2-8) have been calculated by using 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 inter-molecule potential obtained from ab initio study and the intra-molecule force field of Dreiding. Further calculations for trimer are carried out by local density functional method. The optimized structure is a triangle having bloodstrain construct 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.

Original languageEnglish
Pages (from-to)241-248
Number of pages8
JournalComputational Materials Science
Issue number3
Publication statusPublished - 1995 Sept


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