Reliable charge assessment on encapsulated fragment for endohedral systems

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Título:	Reliable charge assessment on encapsulated fragment for endohedral systems
Autor/a:	Stasyuk, Anton J.; Solà i Puig, Miquel; Voityuk, Alexander A.
Otros autores:	Ministerio de Economía y Competitividad (Espanya)
Abstract:	A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is applied to endohedral borospherenes X@B39, for which the conventional schemes provide in some cases quite different results. Efficiency of proposed scheme also has been proven for typical fullerene based Sc3N@C80 endohedral complex
Abstract:	We are grateful for fnancial support from the Spanish MINECO (CTQ2017-85341-P and CTQ2015-69363-P projects), the Catalan DIUE (2014SGR931, XRQTC, and ICREA Academia 2014 Award to M.S.), and the FEDER fund (UNGI10-4E-801)
Materia(s):	-Ful·lerens -Orbitals moleculars -Fullerenes -Molecular orbitals
Derechos:	Reconeixement 4.0 Internacional http://creativecommons.org/licenses/by/4.0/
Tipo de documento:	Artículo Artículo - Versión publicada peer-reviewed
Editor:	Nature Publishing Group
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