Theoretical study conversion of ethylene on neutral Pt 5 clusters was using DFT method in all-electron scalar relativistic approximation in Gaussian-bassis.
кластер платины, DFT, этилен, platinum cluster, DFT, ethylene
1. D.R. Isakov, A.G. Shamov, G.M. Hrapkovskiy, Vestn. Kazanskogo tehnol. un-ta., 17, 16-20 (2012)
2. J.P. Perdew, K. Burke, Phys. Rev. Lett., 77, 3865-3868 (1996)
3. K.G. Dyall, J. Chem. Phys., 100, 2118-2127 (1994)
4. D.N. Laikov, Chem. Phys. Lett., 461, 116-120 (2005)
5. D.N. Laikov, Chem. Phys. Lett., 281, 151-156 (1997)
6. D.R. Isakov, A.G. Shamov, G.M. Hrapkovskiy, Izv. PAN. Ser. him-kaya., 11, 2106-2108 (2010)