Han, Sang Soo and van Duin, Adri C. T. and Goddard, William A., III and Lee, Hyuck Mo (2005) Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF. Journal of Physical Chemistry A, 109 (20). pp. 4575-4582. ISSN 1089-5639. doi:10.1021/jp051450m. https://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138
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Abstract
To make a practical molecular dynamics (MD) simulation of the large-scale reactive chemical systems of Li−H and Li−C, we have optimized parameters of the reactive force field (ReaxFF) for these systems. The parameters for this force field were obtained from fitting to the results of density functional theory (DFT) calculations on the structures and energy barriers for a number of Li−H and Li−C molecules, including Li_2, LiH, Li_2H_2, H_3C−Li, H_3C−H_2C−Li, H_2C═C−LiH, HC⋮CLi, H_6C_5−Li, and Li_2C_2, and to the equations of state and lattice parameters for condensed phases of Li. The accuracy of the developed ReaxFF was also tested by comparison to the dissociation energies of lithium−benzene sandwich compounds and the collision behavior of lithium atoms with a C_(60) buckyball.
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Additional Information: | © 2005 American Chemical Society. Received 21 March 2005. Published online 3 May 2005. Published in print 1 May 2005. This research was supported by a grant (code no. 04K1501-02210) from the Center for Nanostructured Materials Technology under 21st Century Frontier R&D Programs of the Ministry of Science and Technology, Korea. | ||||||||||
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Issue or Number: | 20 | ||||||||||
DOI: | 10.1021/jp051450m | ||||||||||
Record Number: | CaltechAUTHORS:20170606-095653138 | ||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138 | ||||||||||
Official Citation: | Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF Sang Soo Han, Adri C. T. van Duin, William A. Goddard III, and Hyuck Mo Lee The Journal of Physical Chemistry A 2005 109 (20), 4575-4582 DOI: 10.1021/jp051450m | ||||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||
ID Code: | 77962 | ||||||||||
Collection: | CaltechAUTHORS | ||||||||||
Deposited By: | Ruth Sustaita | ||||||||||
Deposited On: | 06 Jun 2017 18:15 | ||||||||||
Last Modified: | 15 Nov 2021 17:35 |
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