DOI: 10.1002/qua.1323. Structure and reactivity of Nin (n=7

Structure and reactivity of Nin (n=7–14, 19) clusters

10.1002/qua.1323

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractResults of a computer simulation study of Nin (n=7–14, 19) clusters, their structures, energetics, and reactivity with a D2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London–Eyring–Polanyi–Sato) potential energy function. The focus is on structures of the clusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay‐rate constants are calculated. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 208–215, 2001

Bibliography

BÃ¶yÃ¼kata, M., GÃ¼venÃ§, Z. B., ÃzÃ§elik, S., Durmus, P., & Jellinek, J. (2001). Structure and reactivity of Nin (n=7â14, 19) clusters. International Journal of Quantum Chemistry, 84(2), 208â215. Portico.

Authors 5

M. Böyükata (first)
Z. B. Güvenç (additional)
S. Özçelik (additional)
P. Durmus (additional)
J. Jellinek (additional)

References 27 Referenced 15

Dates

Type	When
Created	22 years, 11 months ago (Aug. 25, 2002, 5:41 p.m.)
Deposited	1 year, 11 months ago (Sept. 13, 2023, 6:50 p.m.)
Indexed	1 year, 6 months ago (Feb. 6, 2024, 8:19 p.m.)
Issued	24 years, 7 months ago (Jan. 1, 2001)
Published	24 years, 7 months ago (Jan. 1, 2001)
Published Online	24 years, 2 months ago (June 21, 2001)
Published Print	24 years, 7 months ago (Jan. 1, 2001)

Funders 1

U.S. Department of Energy, Office of Basic Energy Sciences

BibTeX

@article{B_y_kata_2001, title={Structure and reactivity of Nin (n=7–14, 19) clusters}, volume={84}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.1323}, DOI={10.1002/qua.1323}, number={2}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Böyükata, M. and Güvenç, Z. B. and Özçelik, S. and Durmus, P. and Jellinek, J.}, year={2001}, month=jan, pages={208–215} }

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