Electronic properties of the silver-silver chloride cluster interface

Chemistry : a European Journal
Stephan GlausRoald Hoffmann

Abstract

The objective of this study was to gain insight into the electronic structure of silver-silver chloride cluster composites and especially into the metal-semiconductor interface. For this purpose a theoretical study of (AgCl)(n) (n=4, 32, 108, 192, and 256), of Ag(m) (m=1-9, 30, 115, 276, and 409), and of the cluster composites Ag(115)-(AgCl)(192) and Ag(409)-(AgCl)(192) has been carried out. Density of levels (DOL), local density of levels (l-DOL), and projection of surface states, as well as projection of properties of individual atoms or groups of atoms obtained in molecular orbital calculations, are shown to be powerful tools for gaining deep insight into the properties of these large systems. The Ag(115)-(AgCl)(192) aggregate, consisting of a cubic Ag(115) cluster without corner atoms on top of a cubic (AgCl)(192) cluster, was found to be remarkably stable with a cluster-to-cluster distance of about 280 pm, and a geometry in which the number of bonding interactions between the silver atoms of Ag(115) and the chloride ions of (AgCl)(192) is at its maximum. A sharp jump in charge distribution occurs at the Ag(115)-(AgCl)(192) composite interface. The first AgCl slab picks up negative charge from the two adjacent silver slabs,...Continue Reading

Citations

Oct 29, 2011·Journal of Molecular Modeling·Wael Salah Abdel HalimA S Shalabi
Jun 28, 2017·Accounts of Chemical Research·Sasitha C AbeyweeraYugang Sun
Apr 21, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xiangchao MaBaibiao Huang
Jan 10, 2017·Water Science and Technology : a Journal of the International Association on Water Pollution Research·Borja Rodríguez-CaboAna Soto
Mar 7, 2020·Angewandte Chemie·Victor de SeauveBertrand Lavédrine
Jan 10, 2013·Physical Chemistry Chemical Physics : PCCP·Akira IshikawaHajime Ishihara
Jun 11, 2014·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Gianfranco Pacchioni
Feb 25, 2003·Chemical Society Reviews·Gion CalzaferriKen'ichi Kuge
Feb 11, 2015·Angewandte Chemie·Sonja KrachtBernd Giese

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