Generalized extended empirical bond-order dependent force fields including nonbond interactions |
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| Authors: | Jianwei Che Tahir Çağın William A Goddard III |
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| Institution: | (1) Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125, USA, US |
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| Abstract: | We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force
fields (FF) that properly describe multiple bonds at small distances while describing nonbond (Coulomb and van der Waals)
interactions at long distances. This approach is referred to as the generalized extended empirical bond-order dependent FF.
In this paper we use the Brenner empirical bond-order dependent FF for the short-range interactions and report applications
on the energetics and structures of graphite crystal, dynamics of molecular crystals, and distortions of bucky tubes.
Received: 7 August 1998 / Accepted: 26 October 1998 / Published online: 16 March 1999 |
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| Keywords: | : Nanotubes Hydrocarbons Molecular crystals Structure Mechanical properties |
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