Density functional theory (DFT) investigations on doped fullerene with heteroatom substitution

摘要: Abstract Structures and stabilities of dodecahedral fullerene C19X (X = Ni, Ti) C20 have been investigated by quantum chemical calculations based on density functional theory. The geometrical structures, relative stabilities, dielectric constant the doped cages were studied systematically compared with those cage. A series functionalized derivatives at B3LYP/6-31G level theory (DFT). formation energies compounds, Mulliken charges, occupancy, highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO), HOMO–LUMO band gap potential (μ) calculated. doping effect is discussed in terms change C bond length total dipole moment. obtained result indicates that increases as a doping. NBO analysis showed there hyper conjugative interaction between hetero atoms such titanium nickel lone-pair electron bonding antibonding (σ∗) carbon atom fullerene. stability molecule, arising from charge delocalization, has analyzed using Natural Bond Orbital (NBO) analysis. nucleus – independent more negative NICS values than C20. condensed Fukui Function newly introduced atomic descriptors S (fk) to determine local reactive sites systems during electrophilic, nucleophilic radical attacks calculated for compound.