dorsal/arxiv
View SchemaOrientational melting of two-shell carbon nanoparticles: molecular dynamics study
| Authors | Yurii E. Lozovik, Andrey M. Popov |
|---|---|
| Categories | |
| ArXiv ID | physics/0009011 |
| URL | https://arxiv.org/abs/physics/0009011 |
| DOI | 10.1016/S0009-2614(00)00971-4 |
| Journal | Chem. Phys. Lett., 328, 355-362(2000) |
Abstract
The energetic characteristics of two-shell carbon nanoparticles ("onions") with different shapes of second shell are calculated. The barriers of relative rotation of shells are found to be surprisingly small; therefore, free relative rotation of shells can take place at room temperature. The intershell orientational melting of the nanoparticle $C_{60}@C_{240}$ is studied by molecular dynamics. The parameters of Arrhenius formula for jump rotational intershell diffusion are calculated. The definition of orientational melting temperature is proposed as the temperature when the transition probability over barrier between equivalent potential minima is equal to 1/2. The temperature of orientational melting of the nanoparticle $C_{60}@C_{240}$ is about 60 K.
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"abstract": "The energetic characteristics of two-shell carbon nanoparticles (\"onions\")\nwith different shapes of second shell are calculated. The barriers of relative\nrotation of shells are found to be surprisingly small; therefore, free relative\nrotation of shells can take place at room temperature. The intershell\norientational melting of the nanoparticle $C_{60}@C_{240}$ is studied by\nmolecular dynamics. The parameters of Arrhenius formula for jump rotational\nintershell diffusion are calculated. The definition of orientational melting\ntemperature is proposed as the temperature when the transition probability over\nbarrier between equivalent potential minima is equal to 1/2. The temperature of\norientational melting of the nanoparticle $C_{60}@C_{240}$ is about 60 K.",
"arxiv_id": "physics/0009011",
"authors": [
"Yurii E. Lozovik",
"Andrey M. Popov"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1016/S0009-2614(00)00971-4",
"journal_ref": "Chem. Phys. Lett., 328, 355-362(2000)",
"title": "Orientational melting of two-shell carbon nanoparticles: molecular dynamics study",
"url": "https://arxiv.org/abs/physics/0009011"
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