A theoretical study of adsorbed non-metallic atoms on magnesium chloride monolayers

Lima, Igo Tôrres; Gargano, Ricardo; Guerini, Silvete; Paura, Edson Nunes Costa

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Campo DC	Valor	Idioma
dc.contributor.author	Lima, Igo Tôrres	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Guerini, Silvete	-
dc.contributor.author	Paura, Edson Nunes Costa	-
dc.date.accessioned	2021-06-10T17:50:43Z	-
dc.date.available	2021-06-10T17:50:43Z	-
dc.date.issued	2019-04-30	-
dc.identifier.citation	LIMA, Igo T. et al. A theoretical study of adsorbed non-metallic atoms on magnesium chloride monolayers. New Journal of Chemistry, v. 43, n. 20, 2019. DOI: https://doi.org/10.1039/C9NJ01762C.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41150	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Royal Society of Chemistry	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	A theoretical study of adsorbed non-metallic atoms on magnesium chloride monolayers	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Átomos	pt_BR
dc.subject.keyword	Adsorção	pt_BR
dc.subject.keyword	Cloreto de magnésio	pt_BR
dc.identifier.doi	https://doi.org/10.1039/C9NJ01762C	pt_BR
dc.description.abstract1	A detailed study involving non-metallic atoms (boron, nitrogen and carbon atoms) adsorbed on magnesium chloride (MgCl2) monolayers has been performed by density functional theory. The obtained results demonstrate that these dopant atoms present three different stable configurations in relation to the reference plane formed by the chlorine atoms. For each stable configuration the MgCl2 monolayer, electronic and structural properties undergo significant changes depending on whether the dopant atom assumes a tetrahedral or octahedral configuration in relation to the first neighbors of the chlorine and magnesium atoms. These changes happen due to the presence of energy levels related to the dopant atoms in the Fermi level region. These features suggest the possibility of optoelectronic applications for the MgCl2 monolayer doped with non-metallic atoms. In addition, the calculated adsorption energies indicate that the structural site used for adsorption of the boron, nitrogen and carbon atoms can be efficiently used to capture other atomic or molecular systems.	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-1159-9587	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0003-3823-7436	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-5143-9302	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0003-2563-4483	pt_BR
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