Amorphous and Active Carbon: The Quantum Chemistry View on the Structure

Abstract

The problem of structure of amorphous and/or active carbon is still under discussion and there is no common point of view on this problem. Main part of publications is based on the graphite-like model with some distortions of the perfect crystal [1]. But these models include the undefined precisely ‘irregular or disordered’ part without at least approximate chemical structure of this part. In this work we would like to point our view on this problem from the quantum chemical position and our methodology ‘technology following’ for investigation and simulation of complicated chemical processes [2]. Below we would like to outline main results only due to lack of space for the result discussion. Our program ‘CLUSTER-Z1’, using PM3 method [3] made all computation. Some ab initio calculation was made by PC GAMESS program in MINI basis set. Completed version of this work will be published later.