Browsing by Author "Piris, Mario"
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Development and applications of natural orbital functional theory
Desarrollamos la teoría del funcional de orbitales naturales (TFON). En el contexto de laciencia que estudia la estructura electrónica, TFON mantiene la promesa de describir la correlaciónfuerte con el mínimo coste ... -
Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties
Jiménez Izal, Elisa; Matxain Beraza, Jon Mattin ; Piris Silvera, Mario; Ugalde Uribe-Etxebarria, Jesús (MDPI, 2013-11-14)TM@ZniSi nanoclusters have been characterized by means of the Density Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and 16. These two nanoclusters have been chosen owing to their highly ... -
Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS
Jiménez Izal, Elisa; Matxain Beraza, Jon Mattin ; Piris Silvera, Mario; Ugalde Uribe-Etxebarria, Jesús (RSC, 2012-06-08)Hollow CdS nanoclusters were predicted to trap alkali metals and halogen atoms inside their cavity. Furthermore, electron affinities (EA) of endohedrally halogen doped clusters and ionization potentials (IE) of endohedrally ... -
Structure and Stability of the Endohedrally Doped (X@CdS) X=Na,K,Cl,Br Nanoclusters.
Jiménez Izal, Elisa; Matxain Beraza, Jon Mattin ; Piris Silvera, Mario; Ugalde Uribe-Etxebarria, Jesús (ACS, 2010-01-27)Endohedral (X@CdiSi)q=0,±1 structures have been characterized by means of the density functional theory with X being alkali metals such as Na and K or halogens such as Cl and Br and with i = 4, 9, 12, 15, 16. These ... -
Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures, i = 12, 16
Jiménez Izal, Elisa; Ugalde Uribe-Etxebarria, Jesús; Matxain Beraza, Jon Mattin ; Piris Silvera, Mario (ACS, 2011-03-31)The thermal stability of first-row transition-metal-doped TM@ZniSi nanoclusters, in which TM stands for the first-row transition metals from Sc to Zn and i = 12, 16, has been analyzed for the two lowest-lying spin states ...