Инд. авторы:	Aleksandrov AL, Bedanov VM, Morokov YN, Shveigert VA
Заглавие:	Isomerization kinetics of carbon clusters .1. Potential of interatomic interaction
Библ. ссылка:	Aleksandrov AL, Bedanov VM, Morokov YN, Shveigert VA Isomerization kinetics of carbon clusters .1. Potential of interatomic interaction // Journal of Structural Chemistry. - 1996. - Vol.37. - Iss. 4. - P.572-577. - ISSN 0022-4766. - EISSN 1573-8779.
Внешние системы:	DOI: 10.1007/BF02437169; WoS: A1996WF01500006;
Реферат:	eng: Formation of fullerenes - spherical carbon clusters C-60 and clusters of other sizes - during condensation of carbon vapors has not yet received theoretical explanation. Recent experimental works concerned with cluster formation in carbon vapors have established that during condensation carbon atoms form rings and then polycyclic clusters, which are precursors of fullerenes. Theoretical investigation of the spontaneous formation of fullerenes from polycyclic rings calls for a simple model of the potential of interatomic interaction of carbon, which would allow fast calculations of bond energies and statistical sums of the clusters. We use the modified Brenner potential, which was developed for hydrocarbon molecules. The parameters of the potential are refitted according to the results of quantum chemical calculations.
Издано:	1996
Физ. характеристика:	с.572-577