Density functional research on spectrum and electronic structure of C₇₄ molecule

Molecular orbital density, vibration spectrum and density of states of fullerene C₇₄ molecule are theoretical researched by using density functional theory and nonequilibrium Green's function. The result shows that energy gap of C₇₄ molecule is no more than 0.6 eV. Comparing the electronic cloud distribution of C₇₄ molecule in HOMO and LUMO state, it discovers that the electron is only distributed the surface of hemisphere of C₇₄ molecule, and electrons show the better distinct character in bonding process. Infrared and Raman spectra of C₇₄ molecule show that Carbon-carbon bond vibration is a only infrared active at some points, and raman active at the others, or infrared and raman active in some frequency areas. Else, when considering the electron spin, the number of maximums with density of states of C₇₄ molecule is increase and the degenerate energy levels is split. (authors)