Properties of small bimetallic Ni-Cu clusters Academic Article

abstract

• Geometric and electronic properties of planar configurations of Cu-Ni clusters containing up to five atoms are studied using density functional theory with effective core potentials, focusing on the differences between mono and bimetallic clusters. Reactivity is examined by testing hydrogen adsorption on bridge and on-top sites. It is found that geometric effects have strong effect on reactivity; however, the significant differences between the Cu and Ni atomic electronic structures are strong factors on the nucleation, stability, and adsorption properties.

authors

• Balbuena, Perla
• Seminario, Jorge

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY A

author list (cited authors)

• Derosa, P. A., Seminario, J. M., & Balbuena, P. B.

citation count

• 83

complete list of authors

• Derosa, PA||Seminario, JM||Balbuena, PB

publication date

• August 2001

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 34 Chemical Sciences
• 3402 Inorganic Chemistry

Digital Object Identifier (DOI)

• 10.1021/jp0104637

start page

• 7917

end page

• 7925

volume

• 105

issue

• 33

URL

• http%3A%2F%2Fdx.doi.org%2F10.1021%2Fjp0104637