Physical and chemical characterization of Pt12-nCun clusters via ab initio calculations
The physical, structural, and chemical properties of bimetallic Pt 12-n Cun clusters, where n goes from 0 to 12, have been investigated within density functional theory. We find that the electronic and magnetic properties depend a lot on the atomic fraction of Cu atoms, mainly as the number of Cu atoms changes from even to odd. The chemical potential increases monotonically as a function of the Cu concentration, whereas other chemical properties such as electrophilicity depend on local changes and decreases monotonically, as well as the ionization potential. The hardness has an oscillatory behavior, which depends on the total number of electrons. The reactivity has been spatially analyzed by studying the highest occupied molecular orbital and lowest unoccupied molecular orbital. Charge delocalization is largely increased by the number of copper atoms, whereas for largely Pt concentrations, the charge is more atomiclike. That charge dependence gives another cluster outside view, which shows a rich spatial reactivity. The magnetic dependence of the cluster on the Cu atom concentration opens the door to potential chemistry applications on bimetallic magnetic nanostructures in the field of spintronics. © 2009 American Institute of Physics.
|Título según WOS:||Physical and chemical characterization of Pt12-nCun clusters via ab initio calculations|
|Título según SCOPUS:||Physical and chemical characterization of Pt12-n Cun clusters via ab initio calculations|
|Título de la Revista:||JOURNAL OF CHEMICAL PHYSICS|
|Editorial:||AMER INST PHYSICS|
|Fecha de publicación:||2009|