D6h c36 molecular dynamics simulations

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

doi:10.1016/S0375-9601(99)00153-X

D_6h c₃₆ molecular dynamics simulations

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

^*Corresponding author for this work

Center of Theoretical Nuclear Physics
Chinese Academy of Sciences

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

10 Scopus citations

Abstract

The thermodynamic properties, the stability and the endohedral complex formation of the C₃₆ molecule are studied by means of molecular dynamics simulations. At temperature ∼ 3000 K, the C₃₆ is undergoing the transition from solid-like phase to liquid-like phase. The C₃₆ can rebound without dissociation in the case of the collision of C₃₆ with a graphite (0001) surface. The endohedral cavity of the C₃₆ chemistry is large enough to contain an atom or small molecule similar to the C₆₀ cage. Changes in the endohedral insertion mechanism with projectile size are discussed.

Original language	English
Pages (from-to)	294-300
Number of pages	7
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	255
Issue number	4-6
DOIs	https://doi.org/10.1016/S0375-9601(99)00153-X
State	Published - 17 May 1999
Externally published	Yes

Keywords

Molecular interaction with surface
Solid-liquid transitions

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10.1016/S0375-9601(99)00153-X

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title = "D6h c36 molecular dynamics simulations",

abstract = "The thermodynamic properties, the stability and the endohedral complex formation of the C36 molecule are studied by means of molecular dynamics simulations. At temperature ∼ 3000 K, the C36 is undergoing the transition from solid-like phase to liquid-like phase. The C36 can rebound without dissociation in the case of the collision of C36 with a graphite (0001) surface. The endohedral cavity of the C36 chemistry is large enough to contain an atom or small molecule similar to the C60 cage. Changes in the endohedral insertion mechanism with projectile size are discussed.",

keywords = "Molecular interaction with surface, Solid-liquid transitions",

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

year = "1999",

month = may,

day = "17",

doi = "10.1016/S0375-9601(99)00153-X",

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volume = "255",

pages = "294--300",

journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

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TY - JOUR

T1 - D6h c36 molecular dynamics simulations

AU - Ke, X. Z.

AU - Zhu, Z. Y.

AU - Wang, F.

AU - Zhang, F. S.

AU - Wang, Z. X.

PY - 1999/5/17

Y1 - 1999/5/17

N2 - The thermodynamic properties, the stability and the endohedral complex formation of the C36 molecule are studied by means of molecular dynamics simulations. At temperature ∼ 3000 K, the C36 is undergoing the transition from solid-like phase to liquid-like phase. The C36 can rebound without dissociation in the case of the collision of C36 with a graphite (0001) surface. The endohedral cavity of the C36 chemistry is large enough to contain an atom or small molecule similar to the C60 cage. Changes in the endohedral insertion mechanism with projectile size are discussed.

AB - The thermodynamic properties, the stability and the endohedral complex formation of the C36 molecule are studied by means of molecular dynamics simulations. At temperature ∼ 3000 K, the C36 is undergoing the transition from solid-like phase to liquid-like phase. The C36 can rebound without dissociation in the case of the collision of C36 with a graphite (0001) surface. The endohedral cavity of the C36 chemistry is large enough to contain an atom or small molecule similar to the C60 cage. Changes in the endohedral insertion mechanism with projectile size are discussed.

KW - Molecular interaction with surface

KW - Solid-liquid transitions

UR - https://www.scopus.com/pages/publications/0347877225

U2 - 10.1016/S0375-9601(99)00153-X

DO - 10.1016/S0375-9601(99)00153-X

M3 - 文章

AN - SCOPUS:0347877225

SN - 0375-9601

VL - 255

SP - 294

EP - 300

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 4-6

ER -

D_6h c₃₆ molecular dynamics simulations

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Keywords

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