On the Stability of Microclusters with Three‐Body Forces

Abstract

AbstractA structural analysis of microclusters is carried out on 36 high‐symmetry structures using classical and quantum mechanical minimization methods. For the classical calculations, the total energy is optimized utilizing two‐body potential functions first and then the effects of three‐body forces to these structures are analyzed. The same set of high‐symmetry clusters made of Carbon atoms are studied by a semi‐empirical quantum mechanical method (AM1) and correlations between two approaches are studied. – At large three‐body intensity parameter Z*, both AM1 and static results show that linear conformations are preferred to two‐dimensional structures. Three‐dimensional structures seem to be the least stable ones. But at small Z*, these results are reversed. Overall there is a good agreement between both set of results for Z* = 0.8, suggesting that a qualitative analysis of Carbon clusters can be done with simple potential functions provided that properly weighted three‐body interactions are also employed.