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The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Han, Sang Soo and Kang, Jeung Ku and Lee, Hyuck Mo and van Duin, Adri C. T. and Goddard, William A., III (2005) The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development. Journal of Chemical Physics, 123 (11). Art. no. 114703. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:HANjcp05

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Abstract

We present a new reactive force field ReaxFFHBN derived to accurately model large molecular and condensed phase systems of H, B, and N atoms. ReaxFFHBN has been tested against quantum calculation data for B–H, B–B, and B–N bond dissociations and for H–B–H, B–N–B, and N–B–N bond angle strain energies of various molecular clusters. The accuracy of the developed ReaxFFHBN for B–N–H systems is also tested for (i) H–B and H–B bond energies as a function of out of plane in H–B(NH2)3 and H–N(BH2)3, respectively, (ii) the reaction energy for the B3N3H6+H2-->B3N3H8, and (iii) crystal properties such as lattice parameters and equations of states for the hexagonal type (h-BN) with a graphite structure and for the cubic type (c-BN) with a zinc-blende structure. For all these systems, ReaxFFHBN gives reliable results consistent with those from quantum calculations as it describes well bond breaking and formation in chemical processes and physical properties. Consequently, the molecular-dynamics simulation based on ReaxFFHBN is expected to give a good description of large systems (>2000 atoms even on the one-CPU machine) with hydrogen, boron, and nitrogen atoms.


Item Type:Article
Additional Information:©2005 American Institute of Physics (Received 2 November 2004; accepted 21 June 2005; published online 19 September 2005) This research was supported by a grant (Code No. 04K1501-02210) from "Center for Nanostructured Materials Technology" under "21st Century Frontier R&D Programs" of the Korean Ministry of Science and Technology.
Subject Keywords:hydrogen neutral molecules; boron compounds; nanotubes; bonds (chemical); lattice constants; molecule-molecule reactions; molecular dynamics method
Record Number:CaltechAUTHORS:HANjcp05
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:HANjcp05
Alternative URL:http://dx.doi.org/10.1063/1.1999628
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1355
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Jan 2006
Last Modified:26 Dec 2012 08:44

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