The Structural Properties of the Sp'-Carbon Based Materials: Linear Carbon Chains, Carbyne Crystals and a New Carbon Material —Two Dimentional Ordered Linear-Chain Carbon

摘要

In this paper we have presented experimental diagnostic data: electron diffraction, ESCA and Raman spectroscopy for different materials based on sp~1 - carbon — carbyne crystals and a new film carbon material — two-dimensional ordered linear-chain carbon. We have described their structural models, based on this data. The stability of atomic structure and electronic properties of those materials have been investigated theoretically by means of first-principals calcula-tions based on density functional theory. Also there were theoretically studied short and infinite linear carbon chains with different geometry (straight, kinked and branched). The obtained results have shown that kinks in single carbon chains could be stabilized by hydrogen impurities. A fundamental role of hydrogen on structure stabilization of two-dimensional ordered linear-chain carbon films has been found also. The influence of nitrogen impurities (found in our experiments) on shape and stability of a crystal structure of carbyne has been investigated.