MOLECULAR DYNAMICS STUDY OF TOROIDAL AND HELICALLY COILED FORMS OF GRAPHITIC CARBON

Sigeo Ihara and Satoshi Itoh
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Sigeo Ihara: Central Research Laboratory, Hitachi Ltd., Kokubunji, Tokyo 185, Japan
Satoshi Itoh: Central Research Laboratory, Hitachi Ltd., Kokubunji, Tokyo 185, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 827-834

Abstract: The rotational symmetry, cohesive energies, and thermal stabilities of the toroidal forms, as well as helically coiled forms derived fromC240,C360, andC540, are studied by molecular dynamics. For various rotational symmetric helically coiled forms, the dependence of the polygon patterns in the inner ridge line on the coil length is studied. For the short-coil-length limit, the surface consists of pentagons, hexagons, and heptagons. ForC240andC360helices the surface patterns are changed with increasing coil length. By stretching the helically coils along the fiber axis, we found that the surface ofC384helix, eightfold rotational symmetric form derived from torusC240, consisting of pentagons and heptagons without heptagons becomes stable as the coil length becomes longer.

Date: 1996
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DOI: 10.1142/S0218625X96001492

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