Carbon chains or carbyne-like structures represent the next generation of 1D materials whose properties can be tuned by the chain length, doping, and the type of termination. Currently inaccessible technology of the macroscopic carbyne synthesis and characterization makes theoretical work especially valuable. The state of the art methods being applied in the field are density functional theory and molecular dynamics. This paper provides a review of the current state of research on modeling linear carbon structures and related materials. We show that even though the “static” properties of carbon chains (mechanical strength, thermal conduction, band gaps, and phonon spectra) are extensively described, there are only a few simulations of the synthesis processes that constitute the next challenge in 1D research.

The carbyne-containing films based on linear-chain carbon are promising materials for the manufacture of electronic equipment components. These carbyne-containing materials can be used as active elements of computational electronics and as ultra-miniature sensors of gaseous environment. The temperature studies of the electrical characteristics of carbyne-containing films by most of the scientific groups are limited to the low temperature range in which the quantum properties of nanostructures are most pronounced. We studied carbyne-containing films with a thickness of 20 and 400 nm on copper and silicon substrates using optically stimulated electron emission (OSEE) in the temperature range from room temperature (RT) to 400 °C. Theoretical modeling explains the dependence of work function on termination groups and substrate lattice. Experimental data revealed a relationship between the spectral characteristics of electron emission and temperature. The spectral contributions of both surface states and bulk interband transitions were clearly distinguishable.