Charge transfer, polarizability and stability of Li–C₆₀ complexes

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• 作者：Aree ; Thammarat ; Kerdcharoen ; Teerakiat ; Hannongbua ; Supot
• 刊名：Chemical Physics Letters
• 出版年：1998
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：March 20, 1998
• 卷：285
• 期：3-4
• 页码：221-225
• 文件大小：1.42 M

摘要

Ab initio Hartree–Fock calculations, using the 6-31G basis set, have been performed for the Li–C₆₀ endohedral and exohedral complexes. Atomic coordinates are generated by positioning the lithium atom along four trajectories perpendicular to the surface of the cage, leading to a total of 60 endohedral and 80 exohedral configurations. It was found that the Li atom is fully or partially ionized in the C₆₀ cavity depending on the position. Distribution of the donated electron from the metal on the surface of C₆₀ was computed to determine charge transfer and polarization of C₆₀ upon metal doping. The off-center stabilized Li@C₆₀ configuration found in this work is in agreement with previous investigations.