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A systematic first-principles study within density functional theory on thegeometrical structures and electronic properties of unconventional fullereneC64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searchingthrough all 3465 isomers of C64, the ground state of C64 is found to bespherical shape with D2 symmetry, which differs from the parent cage of therecently synthesized C64H4 that is pear-shaped with C3v symmetry. We found thatthe addition of the halogen atoms like F;Cl;Br to the pentagon-pentagon fusionvertex of C64 cage could enhance the stability, forming the unconventionalfullerenes C64X4. The Mulliken charge populations, LUMO-HOMO gap energies anddensity of states are calculated, showing that different halogen atoms added toC64 will cause remarkably different charge populations of the C64X4 molecule;the chemical deriving could enlarge the energy gaps and affect the electronicstructures distinctly. It is unveiled that C64F4 is even more stable thanC64H4, as the C-X bond energy of the former is higher than that of the latter.The computed spectra of C64H4 molecules agree well with the experimental data;the IR, Raman, NMR spectra of C64X4 (X = F;Cl;Br) are also calculated tostimulate further experimental investigations. Finally, it is uncovered bytotal energy calculations that C64X4 could form a stable hexagonal monolayer.

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