Investigation of the geometry and electronic structure of endohedral complexes Pdn@C60, n=1,…,4, by quantum chemistry methods

Autor:	G. E. Gal’pern, I. V. Stankevich, M. I. Skvortsova
Jazyk:	ruština
Rok vydání:	2011
Předmět:	fullerenes palladium endohedral complexes quantum chemistry dft/pbe method electron density functional affinity to electron atom charges Chemistry QD1-999
Zdroj:	Тонкие химические технологии, Vol 6, Iss 6, Pp 19-22 (2011)
Druh dokumentu:	article
ISSN:	2410-6593 2686-7575
Popis:	The geometry, electronic structure and stability of endohedral complexes Pdn@C60, n=1,…,4, were investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 and n Pd atoms was used as a measure of complex stability. In particular, it was is established that this reaction is exothermal for n=1-3 and endothermal for n=4.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/862dafc19d8e4b6d867a343a5bb39468 Zobrazit plný text záznamu View record in DOAJ