Deductive molecular mechanics of four-coordinated carbon allotropes.

Deductive molecular mechanics is applied to study the relative stability and mechanical properties of carbon allotropes containing isolated σ-bonds. Our approach demonstrates numerical accuracy comparable to that of density-functional theory, but achieved with dramatically lower computational costs. We also show how the relative stability of carbon allotropes may be explained from a chemical perspective using the concept of strain of bonds (or rings) in close analogy to theoretical organic chemistry.