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Molecular Dynamics Simulation on Compressed C_(60),C_(180),and C_(60)@C_(180) Fullerene Molecules

MU Xian-cai

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Abstract

MD (molecular dynamics) simulations are performed for compressed C_(60), C_(180) and C_(60)@ C_(180)fullerene molecules, and differences of mechanical characters between these compressed fullerenes are discussed. The results by the present paper show that the load-support and energy-absord capability of C_(60) molecule head and shoulders above those of C_(180),C_(60)@ C_(180) molecules, and the load-support and energy- absord capability of C_(60)@ C_(180) molecule is only lightly superior to that of C_(180) molecule.

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What this paper is about

MD (molecular dynamics) simulations are performed for compressed C_(60), C_(180) and C_(60)@ C_(180)fullerene molecules, and differences of mechanical characters between these compressed fullerenes are discussed. The results by the present paper show that the load-support and energy-absord capability of C_(60) molecule head and shoulders above those of C_(180),C_(60)@ C_(180) molecules, and the load-support and energy- absord capability of C_(60)@ C_(180) molecule is only lightly superior to that of C_(180) molecule.

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Available abstract

MD (molecular dynamics) simulations are performed for compressed C_(60), C_(180) and C_(60)@ C_(180)fullerene molecules, and differences of mechanical characters between these compressed fullerenes are discussed. The results by the present paper show that the load-support and energy-absord capability of C_(60) molecule head and shoulders above those of C_(180),C_(60)@ C_(180) molecules, and the load-support and energy- absord capability of C_(60)@ C_(180) molecule is only lightly superior to that of C_(180) molecule.

Key concepts: Fullerene, Molecule, Molecular dynamics, Materials science, Nanotechnology, Computational chemistry, Chemistry, Organic chemistry

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