J2210104 A Database of the Extended Tersoff Interatomic Potential Parameters for Nanostructure Analysis

Abstract

A database of the extended Tersoff interatomic potential parameters is developed and presented in this paper. This database is a table containing parameter value sets for all elements of atomic number 1 to 83. Various properties of crystals and molecules are calculated by using these parameter sets and the results coincide well with the experimental results. This database makes it easy to execute molecular simulations which give us useful insight for developing micro-nano systems consisting of various chemical elements.