D6h C36 molecular dynamics simulations

✍ Scribed by X.Z. Ke; Z.Y. Zhu; F. Wang; F.S. Zhang; Z.X. Wang

• Book ID: 104337329
• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 429 KB
• Volume: 255
• Category: Article
• ISSN: 0375-9601
• DOI: 10.1016/s0375-9601(99)00153-x

✦ Synopsis

The thermodynamic properties, the stability and the endohedral complex formation of the C molecule are studied by 36 means of molecular dynamics simulations. At temperature ; 3000 K, the C is undergoing the transition from solid-like 36 phase to liquid-like phase. The C can rebound without dissociation in the case of the collision of C with a graphite 36 36

Ž . 0001 surface. The endohedral cavity of the C chemistry is large enough to contain an atom or small molecule similar to 36 the C cage. Changes in the endohedral insertion mechanism with projectile size are discussed.