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Title: Reactions of small Ni clusters with diatomic molecule : MD simulation of D{sub 2}+Ni{sub n} (n=7-10) systems.

Abstract

The kinetics of the reactions of nickel clusters with a deuterium molecule are studied. Dissociative chemisorption probabilities of the D{sub 2} molecule on the small Ni{sub n} (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D{sub 2} and Ni{sub n} is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D{sub 2}. The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1 eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
942766
Report Number(s):
ANL/CHM/JA-34388
Journal ID: ISSN 0039-6028; SUSCAS; TRN: US200922%%585
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Surf. Sci.
Additional Journal Information:
Journal Volume: 454; Journal Issue: May 20, 2000; Journal ID: ISSN 0039-6028
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; NICKEL; DEUTERIUM; CHEMICAL REACTION KINETICS; DISSOCIATION; CHEMISORPTION; MOLECULAR DYNAMICS METHOD; MATHEMATICAL MODELS; GROUND STATES; MOLECULAR CLUSTERS

Citation Formats

Durmus, P., Boyukata, M., Ozcelik, S., Guvenc, Z. B., Jellinek, J., Chemistry, Gazi Univ., and Cankaya Univ. Reactions of small Ni clusters with diatomic molecule : MD simulation of D{sub 2}+Ni{sub n} (n=7-10) systems.. United States: N. p., 2000. Web. doi:10.1016/S0039-6028(00)00219-3.
Durmus, P., Boyukata, M., Ozcelik, S., Guvenc, Z. B., Jellinek, J., Chemistry, Gazi Univ., & Cankaya Univ. Reactions of small Ni clusters with diatomic molecule : MD simulation of D{sub 2}+Ni{sub n} (n=7-10) systems.. United States. doi:10.1016/S0039-6028(00)00219-3.
Durmus, P., Boyukata, M., Ozcelik, S., Guvenc, Z. B., Jellinek, J., Chemistry, Gazi Univ., and Cankaya Univ. Sat . "Reactions of small Ni clusters with diatomic molecule : MD simulation of D{sub 2}+Ni{sub n} (n=7-10) systems.". United States. doi:10.1016/S0039-6028(00)00219-3.
@article{osti_942766,
title = {Reactions of small Ni clusters with diatomic molecule : MD simulation of D{sub 2}+Ni{sub n} (n=7-10) systems.},
author = {Durmus, P. and Boyukata, M. and Ozcelik, S. and Guvenc, Z. B. and Jellinek, J. and Chemistry and Gazi Univ. and Cankaya Univ.},
abstractNote = {The kinetics of the reactions of nickel clusters with a deuterium molecule are studied. Dissociative chemisorption probabilities of the D{sub 2} molecule on the small Ni{sub n} (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D{sub 2} and Ni{sub n} is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D{sub 2}. The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1 eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies.},
doi = {10.1016/S0039-6028(00)00219-3},
journal = {Surf. Sci.},
issn = {0039-6028},
number = May 20, 2000,
volume = 454,
place = {United States},
year = {2000},
month = {5}
}