XXXV.—Graphite Crystals and Crystallites. I. Binding Energies in Small Crystal Layers

Abstract

SummaryCalculations are made of the resonance energy, bond order and bond length in a series of graphitic layers of varying size. Carbon–carbon bond lengths appear to vary very little in size with increasing number of carbon atoms, in agreement with experiment. But variations in resonance energy are significant, and indicate clearly that resonance, by itself, favours an approximately square, rather than oblong, shape. But in the case of such layers in equilibrium in the presence of molecular hydrogen, the most stable layer containing a given number of carbon atoms is of the long, thin polyphenyl type. Some tentative calculations suggest that polymerisation of smaller groups to larger ones should be endothermic, in agreement with the experimental fact that the formation of larger graphitic crystallites during carbonisation occurs, with emission of hydrogen, only at high temperatures.