Molecular dynamics simulation of C 20 fullerene

X. Z. Ke; Z. Y. Zhu; F. S. Zhang; F. Wang; Z. X. Wang

doi:10.1016/S0009-2614(99)01055-6

Molecular dynamics simulation of C ₂₀ fullerene

X. Z. Ke^*
, Z. Y. Zhu
, F. S. Zhang
, F. Wang
, Z. X. Wang

^*Corresponding author for this work

Center of Theoretical Nuclear Physics
Chinese Academy of Sciences
CAS - Institute of Modern Physics

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Abstract

The thermodynamic properties and the mechanical stability of the C₂₀ molecule are studied by means of molecular dynamics simulations. At the temperature ~1900 K, the C₂₀ is undergoing the transition from a solid-like to a liquid-like phase corresponding to δ=0.104. As the temperature increases to 3370 K, C₂₀ is found to be still undissociated with many 'holes' in the cage corresponding to δ=0.117. The C₂₀ can rebound as an intact cage in the case of the collision of C₂₀ with a graphite (0001) surface when the incident energy is less than 25 eV. C₂₀ will rebound with a broken cage from the surface as the energy exceeds 25 eV.

Original language	English
Pages (from-to)	40-44
Number of pages	5
Journal	Chemical Physics Letters
Volume	313
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(99)01055-6
State	Published - 5 Nov 1999
Externally published	Yes

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title = "Molecular dynamics simulation of C 20 fullerene",

abstract = "The thermodynamic properties and the mechanical stability of the C20 molecule are studied by means of molecular dynamics simulations. At the temperature \textasciitilde{}1900 K, the C20 is undergoing the transition from a solid-like to a liquid-like phase corresponding to δ=0.104. As the temperature increases to 3370 K, C20 is found to be still undissociated with many 'holes' in the cage corresponding to δ=0.117. The C20 can rebound as an intact cage in the case of the collision of C20 with a graphite (0001) surface when the incident energy is less than 25 eV. C20 will rebound with a broken cage from the surface as the energy exceeds 25 eV.",

author = "Ke, \{X. Z.\} and Zhu, \{Z. Y.\} and Zhang, \{F. S.\} and F. Wang and Wang, \{Z. X.\}",

year = "1999",

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doi = "10.1016/S0009-2614(99)01055-6",

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T1 - Molecular dynamics simulation of C 20 fullerene

AU - Ke, X. Z.

AU - Zhu, Z. Y.

AU - Zhang, F. S.

AU - Wang, F.

AU - Wang, Z. X.

PY - 1999/11/5

Y1 - 1999/11/5

N2 - The thermodynamic properties and the mechanical stability of the C20 molecule are studied by means of molecular dynamics simulations. At the temperature ~1900 K, the C20 is undergoing the transition from a solid-like to a liquid-like phase corresponding to δ=0.104. As the temperature increases to 3370 K, C20 is found to be still undissociated with many 'holes' in the cage corresponding to δ=0.117. The C20 can rebound as an intact cage in the case of the collision of C20 with a graphite (0001) surface when the incident energy is less than 25 eV. C20 will rebound with a broken cage from the surface as the energy exceeds 25 eV.

AB - The thermodynamic properties and the mechanical stability of the C20 molecule are studied by means of molecular dynamics simulations. At the temperature ~1900 K, the C20 is undergoing the transition from a solid-like to a liquid-like phase corresponding to δ=0.104. As the temperature increases to 3370 K, C20 is found to be still undissociated with many 'holes' in the cage corresponding to δ=0.117. The C20 can rebound as an intact cage in the case of the collision of C20 with a graphite (0001) surface when the incident energy is less than 25 eV. C20 will rebound with a broken cage from the surface as the energy exceeds 25 eV.

UR - https://www.scopus.com/pages/publications/0002541306

U2 - 10.1016/S0009-2614(99)01055-6

DO - 10.1016/S0009-2614(99)01055-6

M3 - 文章

AN - SCOPUS:0002541306

SN - 0009-2614

VL - 313

SP - 40

EP - 44

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Molecular dynamics simulation of C ₂₀ fullerene

Abstract

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