NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS OF PARTIALLY AND FULLY SATURATED CARBON NANOTHREADS CALCULATED BY DENSITY FUNCTIONAL THEORY

摘要

Well-ordered one-dimensional sp~3 carbon nanomaterials, known as a nanothreads, have recently been synthesized by slowly decompressing crystalline, solid benzene from high pressure. We have systematically enumerated the fully saturated nanothreads that can be formed from benzene and identified the fifteen lowest-energy structures. Partially saturated (CH)6 stacks, which might be intermediates on the pathway towards fully saturated nanothreads, have also been enumerated and investigated computationally. To assist in characterizing and identifying the nanothread structures present in synthesized nanomaterials, we have calculated the ~(13)C nuclear magnetic resonance (NMR) chemical shifts of several fully saturated and partially saturated nanothreads within density functional theory (DFT). These results provide a useful guide to nanothread structure identification.