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/content/aip/journal/jcp/135/16/10.1063/1.3652026
1.
1.Y. Xiao, W. Dong, and H. F. Busnengo, J. Chem. Phys. 132, 014704 (2010).
http://dx.doi.org/10.1063/1.3265854
2.
2.D. W. Brenner, Phys. Rev. B 42, 9458 (1990).
http://dx.doi.org/10.1103/PhysRevB.42.9458
3.
3.W. Zhong, Y. S. Li, and D. Tomanek, Phys. Rev. B 44, 13053 (1991).
http://dx.doi.org/10.1103/PhysRevB.44.13053
4.
4.H. F. Busnengo, C. Crespos, W. Dong, J. C. Rayez, and A. Salin, J. Chem. Phys. 116, 9005 (2002).
http://dx.doi.org/10.1063/1.1471248
5.
5.A. Groß and A. Dianat, Phys. Rev. Lett. 98, 206107 (2007).
http://dx.doi.org/10.1103/PhysRevLett.98.206107
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/content/aip/journal/jcp/135/16/10.1063/1.3652026
2011-10-27
2016-10-01

Abstract

In a recent paper [Y. Xiao, W. Dong, and H. F. Busnengo, J. Chem. Phys.132, 014704 (2010)], two of us (Y.X. and W.D.) and H. F. Busnengo reported the parameterization of some reactive force fields (RFF) for describing the dissociativeadsorption of H2 on Pd surfaces. They obtained a sufficiently accurate RFF by using the reactive bond order (REBO) formalism of Brenner and showed that the simpler RFF based on the second moment approximation (SMA) failed in giving reliable results. It was concluded that the failure is due to the oversimplified expressions of RFF based on SMA and hence the lack of necessary flexibility. The results of our more recent investigation show that this conclusion needs to be corrected. A more suitable choice of the parameterization conditions allows, in fact, for obtaining a reliable RFF from SMA also.

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