Topological Structure

Slow decompression of crystalline benzene will bring difficulties in controlling the bonding geometries of carbon nanothreads, resulting in various topological structures at atomistic level. Topological analysis shows that there are 50 kinds of topologically distinct carbon nanothreads, and Euler’s rules for identifying these regular nanostructures are introduced. The binding energy and structural stabilities of various diamond nanothreads are analyzed from first-principle calculation results. The effects of stone–wales defects and chemical doping on the structural stability of diamond nanothreads are discussed. The formation process and controlled phase diagram of carbon nanothreads from atomistic insights are predicted using density functional theory.