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.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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