6. Predicted Carbon Forms

As it has been shown above, a grand variety of carbon allotropes and forms is currently known. They can be very common (graphite, coal) or rare (nanoplates or nanocups) and can be well-developed industrially (carbon black) or intensively studied on nano-level (carbon nanotubes or graphene), doped with metals and functionalized with organic and organometallic moieties. At the same time, applying modern computational methods, a host of new carbon nanoforms (e.g., novamene [1] or protomene [2]) are possible, which have not yet been observed experimentally. An efficient and reliable methodology for crystal structure prediction was developed [3], merging ab initio total energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable crystal structure and a number of low-energy metastable structures for a given compound at any P-T conditions without requiring any experimental input. While in many cases it is possible to solve crystal structure from experimental data, theoretical structure prediction is crucially important for several reasons.