论文部分内容阅读
The calculations of quantum chemistry(DFT method and 6-31G* basis set)were carried out to study the effects of covalently binding dopamine,an nervous compounds of functionalized carbon nanotubes and fullerenes.Binding energies,energies of solvation,quantum-chemical molecular descriptors were calculated.Results from binding energies indicate from solvation energies calculations,it can be seen that the solubility of functionalized carbon nanotubes is higher that functionalized fullerenes.The used Gaussian 03W,Gauss view 3.0W soft ware.