Evolution of small copper clusters and dissociative chemisorption of hydrogen

• Published in: Physical review letters Vol. 94; no. 2; pp. 026103.1 - 026103.4
• Main Authors: GUVELIOGLU, Galip H, PINGPING MA, XIAOYI HE, FORREY, Robert C, HANSONG CHENG
• Format: Journal Article
• Language: English
• Published: Ridge, NY American Physical Society 21-01-2005
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Chemisorption; Hydrogen; Transition elements; Binding energy; Empirical method; Density functional method; Ionization potential; Copper; Molecular dissociation; Atomic clusters
• ISSN: 0031-9007; 1079-7114
• DOI: 10.1103/physrevlett.94.026103

The structural evolution of small copper clusters of up to 15 atoms and the dissociative chemisorption of H2 on the minimum energy clusters are studied systematically using density functional theory. The preferred copper sites for chemisorption are identified and the transition state structures and activation barriers for clusters four to nine atoms are determined and found to be inconsistent with the empirical Bronsted-Evans-Polanyi relationship. The physicochemical properties of the clusters are computed and compared with the bulk and surface values. The results indicate that a phase transition must occur in the going from cluster to bulk.