High-temperature induced transformation of diamond nanowires to CNT: A molecular dymamics simulation

Abstract

Summary form only given. We studied the process of carbon nanotubes formation from diamond nanowires by using density functional tight-binding molecular dynamics. When diamond nanowires of 6-15 A in diameter with circle/square cross-sections were gradually heated, they transformed into single wall carbon nanotubes at the temperature range between 1500K and 3000 K. The probability of the transformation to CNT for (001) diamond wires is found to be higher than the transformation probability of (111) nanowires. A (111) diamond nanowire with circle-cross section transforms into a CNT with a zig-zag chirality. Diamond nanowires with diaWe studied the process of carbon nanotubes formation from diamond nanowires by using density functional tight-binding molecular dynamics. When diamond nanowires of 6-15 A in diameter with circle/square cross-sections were gradually heated, they transformed into single wall carbon nanotubes at the temperature range between 1500K and 3000 K. The probability of the transformation to CNT for (001) diamond wires is found to be higher than the transformation probability of (111) nanowires. A (111) diamond nanowire with circle-cross section transforms into a CNT with a zig-zag chirality. Diamond nanowires with diameter bigger than 15 A transform into multiwalls CNTs. At very high heating rate the diamond nanowires may transform into grapheme sheet rather than to CNT.meter bigger than 15 A transform into multiwalls CNTs. At very high heating rate the diamond nanowires may transform into grapheme sheet rather than to CNT.