dorsal/arxiv
View SchemaMolecular dynamics simulation for pressure-induced structural transition from C$_{60}$ fullerene into amorphous diamond
| Authors | Akihito Kikuchi, Shinji Tsuneyuki |
|---|---|
| Categories | |
| ArXiv ID | physics/0102075 |
| URL | https://arxiv.org/abs/physics/0102075 |
Abstract
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method of the order N electronic structure calculation. At first, the process of the amorphization of C$_{60}$ is demonstrated. The simulated results indicated that, in the material fabricated after the quenching, the remaining dangling bonds have a large influence on physical properties, such as, the density and the presence of the band gap at the Fermi level. We have furthermore studied the formation of the short-range order, observed as amorphous diamond. In order to form the amorphous diamond phase, the bonding state of sp$^2$ must be turned into that of sp$^3$. The transition process is seriously influenced from the the external pressure, the temperature, or the presence of hydrogen. The comparison to the pressure-induced structural transition in the graphite is also executed and a brief discussion on the difference in those carbon crystals is given.
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"abstract": "The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock\ncompression and rapid quenching is investigated by a semi-empirical\ntight-binding molecular dynamics simulation, adopting a constant-pressure\nscheme and a method of the order N electronic structure calculation. At first,\nthe process of the amorphization of C$_{60}$ is demonstrated. The simulated\nresults indicated that, in the material fabricated after the quenching, the\nremaining dangling bonds have a large influence on physical properties, such\nas, the density and the presence of the band gap at the Fermi level. We have\nfurthermore studied the formation of the short-range order, observed as\namorphous diamond. In order to form the amorphous diamond phase, the bonding\nstate of sp$^2$ must be turned into that of sp$^3$. The transition process is\nseriously influenced from the the external pressure, the temperature, or the\npresence of hydrogen. The comparison to the pressure-induced structural\ntransition in the graphite is also executed and a brief discussion on the\ndifference in those carbon crystals is given.",
"arxiv_id": "physics/0102075",
"authors": [
"Akihito Kikuchi",
"Shinji Tsuneyuki"
],
"categories": [
"physics.comp-ph"
],
"title": "Molecular dynamics simulation for pressure-induced structural transition from C$_{60}$ fullerene into amorphous diamond",
"url": "https://arxiv.org/abs/physics/0102075"
},
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