๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Dissociation dynamics of D2 on Ni13 clusters: Structural dependence

โœ Scribed by K. Raghavan; Mark S. Stave; Andrew E. Depristo

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
562 KB
Volume
149
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

We present initial results from a theoretical study of the dissociation of Dz on the three most stable high symmetry isomers of Ni,,. The cluster's nearest neighbor distance (NND) was determined by energy minimization using the corrected effective medium theory. The critical D2/Ni13 multidimensional reactive potential energy surface used the form and parameters found in the study of H,+Ni(klm)-ZH(a)+Ni (klm) with (kZm)= (loo), ( ) and (11 l), differing only in geometrical arrangement of the atoms. Rate constants for the dissociation of D2 are sensitive to isomer, even though all clusters have 12 exterior atoms and about the same NND.

๐Ÿ“œ SIMILAR VOLUMES

Dissociation dynamics of D2 and H2 on ri
Dissociation dynamics of D2 and H2 on rigid and nonrigid Cu7 clusters
โœ H.G. Yu; J.Y. Cheng ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 318 KB

The results are reported of a theoretical study of the dissociation dynamics of D2 and Hz on a Cu, cluster, based on a new empirical potential energy function. The results show that the dissociation rate constants as well as the cross sections from calculations on the nonrigid cluster were nearly eq

Molecular dynamics study on the cluster
Molecular dynamics study on the cluster structure of the 2-D LJ fluid and water
โœ Taku Ohara; Toru Watanabe ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 228 KB ๐Ÿ‘ 2 views

A molecular dynamics simulation has been performed for a two-dimensional LennardJones (12-6) fluid. A saturated liquid at low temperature, compressed liquid, and fluid at supercritical temperatures with various densities were analyzed. Number of bonds per molecule, lifetime of bonds, connectivity of

Precursor-mediated dissociative chemisor
Precursor-mediated dissociative chemisorption of D2 on Ni(100) partially covered by CO
โœ X.-Y. Zhu; J.M. White ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 493 KB

We report evidence for precursor dynamics in the dissociative chemisorption of Dz on Ni( 100) partially covered by CO. Effcient energy transfer from incident Dz to surface CO and the transient bonding of Dz to CO-modified Ni sites are invoked to explain the significant role played by precursor speci