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• W1593463695 abstract "The physical, structural, and chemical properties of bimetallic Pt(12-n)Cu(n) 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." @default.
• W1593463695 created "2016-06-24" @default.
• W1593463695 creator A5042609355 @default.
• W1593463695 creator A5064664549 @default.
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• W1593463695 date "2009-07-22" @default.
• W1593463695 modified "2023-10-06" @default.
• W1593463695 title "Physical and chemical characterization of Pt12−nCun clusters via <i>ab initio</i> calculations" @default.
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• W1593463695 doi "https://doi.org/10.1063/1.3187031" @default.
• W1593463695 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19655903" @default.
• W1593463695 hasPublicationYear "2009" @default.
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