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Structures, stability, and growth sequence patterns of small homoclusters of naphthalene, anthracene, phenanthrene, phenalene, naphthacene, and pyrene
| Title: | Structures, stability, and growth sequence patterns of small homoclusters of naphthalene, anthracene, phenanthrene, phenalene, naphthacene, and pyrene |
| Authors: | Takeuchi, Hiroshi Browse this author →KAKEN DB |
| Keywords: | Polycyclic aromatic hydrocarbon | | All-atom OPLS potential | | Herringbone structure | | Amorphous structure |
| Issue Date: | 1-Oct-2013 |
| Publisher: | Elsevier |
| Journal Title: | Computational and Theoretical Chemistry |
| Volume: | 1021 |
| Start Page: | 84 |
| End Page: | 90 |
| Publisher DOI: | 10.1016/j.comptc.2013.06.029 |
| Abstract: | Growth sequence patterns of molecular clusters have not been well elucidated. To examine structures of planar-molecule clusters, naphthalene, anthracene, phenanthrene, phenalene, naphthacene, and pyrene clusters with up to 10 molecules were theoretically investigated with the all-atom OPLS potential. The global-minimum geometries of the naphthalene dimer, trimer, and tetramer are consistent with the experimental data, suggesting that the model potential is useful for predicting the cluster geometries. The growth sequence patterns of the naphthalene, anthracene, phenanthrene, and naphthacene clusters are based on herringbone structures whereas the structures of the phenalene and pyrene clusters are amorphous. The magic numbers of the clusters are 7 or 8 except for the phenalene clusters. These numbers are used to discuss structural motifs of the clusters. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/53306 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 竹内 浩
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