Abstract :
Within the limits of a method of the molecular mechanics of MM+models of vacancies in carbon nanotubes by diameters 0.82 and 1.20 nm, and also in the some fullerenes are developed. Geometrical optimization of the gained molecular models were spent by algorithms of the steepest descent etc. Calculations of energy of nanostructures were carried out by the extended Huckel method. For nanotubes energies of formation of vacancies have made 5.98 and 7.44 eV, and for fullerenes C20, C30, C60, C80, C180, C240, and C540 have appeared equal 2.91, 2.92, 9.20, 5.95, 8.09, 8.53, and 7.41 eV, accordingly
Keywords :
EHT calculations; carbon nanotubes; fullerenes; vacancies (crystal); C180; C20; C240; C30; C540; C60; C80; carbon nanotubes; extended Huckel method; fullerenes; molecular mechanics; molecular models; nanostructures; vacancies; Carbon nanotubes; Electronic mail; Hidden Markov models; IEEE catalog; Microwave technology; Nanostructures; Organizing; Solid modeling;
