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Theoretical studies of nickel clusters and chemisorption of hydrogen

Upton, Thomas H. and Goddard, William A., III and Melius, Carl F. (1979) Theoretical studies of nickel clusters and chemisorption of hydrogen. Journal of Vacuum Science and Technology, 16 (2). pp. 531-536. ISSN 0022-5355. http://resolver.caltech.edu/CaltechAUTHORS:UPTjvst79

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Abstract

First principles calculations of high- and low-symmetry clusters (up to Ni87) are reported. Macroscopic properties [ionization potential (IP), electron affinity (EA), and bandwidth] are not sensitive to cluster symmetry and, except for EA, are converged to bulk values by Ni87. Even for Ni87 the EA is over 2.5 eV smaller than the IP; the origin of this effect is discussed. The chemisorption of hydrogen is considered on the low-symmetry clusters, where it is found that threefold and fourfold sites are most favored with bond energies of [angle]3 eV for both types of sites. Geometries are not cluster sensitive with R (NiH) values of 1.57, 1.62, and 1.78 Å for twofold, threefold, and fourfold sites, respectively. Vibrational frequencies for these sites are 1420, 1212, and 592 cm^–1, respectively.


Item Type:Article
Additional Information:© 1979 American Vacuum Society Received 8 November 1978; accepted 18 December 1978 WAG was supported in part by a grant (DMR74-04965) from the National Science Foundation. CFM was supported in part by a contract [AT(29-1)-7891 from the U.S. Department of Energy. [T.H.U. was an] IBM Fellow 1978-1979 and AVS Scholar 1978-1979. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 5909.
Subject Keywords:NICKEL; HYDROGEN; CHEMISORPTION; CATALYSIS; SOLD CLUSTERS; SURFACE PROPERTIES; BAND THEORY; WORK FUNCTIONS; AFFINITY; HARTREE–FOCK METHOD; ELECTRON DENSITY
Record Number:CaltechAUTHORS:UPTjvst79
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:UPTjvst79
Alternative URL:http://dx.doi.org/10.1116/1.570031
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5752
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:31 Oct 2006
Last Modified:26 Dec 2012 09:14

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