Autor según el artículo: Arcisauskaite, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E.;
Departamento: Química Física i Inorgànica
Autor/es de la URV: De Graaf, Cornelis
Palabras clave: Zintl ions Supersonic molecular-beam Spectroscopy Spectra Germanium clusters Exchange Doped silicon cluster Density-functional theory Atom 2nd-order perturbation-theory
Resumen: Both density functional theory and multi-configurational ab initio (CASPT2) calculations are used to explore the potential energy surface of the hexagonal prismatic cluster [Mn@Si12]+. Unlike isoelectronic Cr@Si12, the ground state is a biradical, with triplet and open-shell singlet states lying very close in energy. The results are discussed in the context of recent experimental studies using infra-red multiple photon dissociation spectroscopy and X-ray MCD spectroscopy.
Áreas temáticas: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General physics and astronomy General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: coen.degraaf@urv.cat
Identificador del autor: 0000-0001-8114-6658
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp03534e
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 18 (34): 24006-24014
Referencia de l'ítem segons les normes APA: Arcisauskaite, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E.; (2016). Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study. Physical Chemistry Chemical Physics, 18(34), 24006-24014. DOI: 10.1039/c6cp03534e
DOI del artículo: 10.1039/c6cp03534e
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2016
Tipo de publicación: Journal Publications