Structural stability and electronic property of C68X4 (X=H, F, and Cl) fullerene compounds.
A systematic study on the geometrical structures and electronic properties of C(68)X(4) (X=H, F, and Cl) fullerene compounds has been carried out on the basis of density functional theory. In all classical C(68)X(4) isomers with two adjacent pentagons and one quasifullerene isomer [C(s):C(68)(f)] containing a heptagon in the framework, the C(s):0064 isomers are most favorable in energy. The addition reaction energies of C(68)X(4) (C(s):0064) are high exothermic, and C(68)F(4) is more thermodynamically accessible. The C(68)X(4) (C(s):0064) possess strong aromatic character, with nucleus independent chemical shifts ranging from -22.0 to -26.1 ppm. Further investigations on electronic properties indicate that C(68)F(4) and C(68)Cl(4) could be excellent electron-acceptors for potential photonic/photovoltaic applications in consequence of their large vertical electron affinities (3.29 and 3.15 eV, respectively). The Mulliken charge populations and partial density of states are also calculated, which show that decorating C(68) fullerene with various X atoms will cause remarkably different charge distributions in C(68)X(4) (C(s):0064) and affect their electronic properties distinctly. Finally, the infrared spectra of the most stable C(68)X(4) (C(s):0064) molecules are simulated to assist further experimental characterization.
Tang
Shu-Wei
SW
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, People's Republic of China.
Feng
Jing-Dong
JD
Sun
Li-Li
LL
Wang
Feng-Di
FD
Sun
Hao
H
Chang
Ying-Fei
YF
Wang
Rong-Shun
RS
D000465:Algorithms; D004563:Electrochemistry; D037741:Fullerenes / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D013816:Thermodynamics
D037741:Fullerenes