A semi-empirical analytical potential for diatomic molecules at spherical fullerenes

✍ Scribed by J. Hernández-Rojas; J. Bretón; J.M. Gomez Llorente

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 550 KB
• Volume: 222
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00292-4

✦ Synopsis

A simple analytical semi-empirical potential for the interaction between a diatomic molecule and a spherical fullerene is proposed. The potential assumes a spherical continuum representation for the fullerene cage. Equilibrium positions and vibrational frequencies calculated with our expression are in good agreement with ab initio computations. The model is used in a systematic and comparative analysis of the statics of the fullerene endohedral complexes of small diatomic molecules.