Theoretical insight for the metal insertion pathway of endohedral alkali metal fullerenes

• Main Authors: Malani, Hema, Zhang, Dawei
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry
• Online Access: https://hdl.handle.net/10356/98663; http://hdl.handle.net/10220/17448
• Institution: Nanyang Technological University

We have investigated the mechanism of alkali metal incorporation into C60 fullerene by density functional theory (DFT) at the UB3LYP/6-31G* level of theory. Calculations were performed to study the insertion pathways of Li+, Na+, and K+ through six- or five-membered rings of fullerene, and the compu...