A survey of the potential energy surface for the (benzene)13 cluster

文献情報

出版日 2011-10-27

DOI 10.1039/C1CP22220A

インパクトファクター 3.676

著者

Dwaipayan Chakrabarti, Tim S. Totton, Markus Kraft, David J. Wales

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要旨

We report on a survey of the potential energy surface for the 13-molecule benzene cluster, (C6H6)13, bound by an atom–atom intermolecular potential developed from first principles. The potential, which has an anisotropic repulsion term, is found to support distinct pairs of structures of C3, Ci, and S6 symmetry as low-lying minima, including a C3 global minimum. The organisation of the low-lying region of the potential energy surface suggests that one of the S6 structures is likely to act as a kinetic trap, hindering efficient relaxation to the global minimum, in agreement with the hypothesis that two isomers coexist in this system, suggested by spectroscopic experiments.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.