Structures, Electronic Properties, Spectroscopies and Hexagonal Monolayer Phase of a Family of Unconventional Fullerenes C64X4 (X = H; F;Cl;Br)

Qing-Bo Yan, Qing-Rong Zheng, Gang Su

A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64…