Conference publications

Parameters of self-organized nanoclusters computated ab initio in practical work on nanotechnology

Makarova M.A., Tuchin A.V., Bitutskaya L.A.

"Математика. Компьютер. Образование". Cб. трудов XVII международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2010 (in press). (accepted)

Considered the possibility of using program complex Gaussian03 for modeling and calculating nanoobjects parameters. As self-organized nanoclusters discussed molecule fullerene. Energy spectrum and IR spectrum of fullerene calculate by Hartree-Fock method and method density functional theory. Much attention gives justification of choosing optimal basic function and me-thods of calculations, discussion results modeling.