Using a linear scaling self-consistent-charge density functional tight binding （SCC-DFTB） and an ab initio Omol method, the bonding characteristics and Young＇s modulus of （10, 0） and （10,10） single-walled carbo...Using a linear scaling self-consistent-charge density functional tight binding （SCC-DFTB） and an ab initio Omol method, the bonding characteristics and Young＇s modulus of （10, 0） and （10,10） single-walled carbon nanotubes are calculated. The structure of a graphene is also calculated. It is found that the C-C and C-H bond length, their distribution characteristics on the tube, and Young^s modulus of the tube by linear scaling SCC-DFTB are identical to those by ab initio, while the computing cost by the linear scaling SCC-DFTB is reduced by more than 30 times as compared with that by the Dmol for the （10,0） and （10,10） tubes. By computing the structure of a graphene it is also found that the linear scaling SCCDFTB is reliable and time-saving.展开更多
基金support by Program for Changjing Schol-ars and Innovative Research Team in University(PSCIRT0720)
文摘Using a linear scaling self-consistent-charge density functional tight binding （SCC-DFTB） and an ab initio Omol method, the bonding characteristics and Young＇s modulus of （10, 0） and （10,10） single-walled carbon nanotubes are calculated. The structure of a graphene is also calculated. It is found that the C-C and C-H bond length, their distribution characteristics on the tube, and Young^s modulus of the tube by linear scaling SCC-DFTB are identical to those by ab initio, while the computing cost by the linear scaling SCC-DFTB is reduced by more than 30 times as compared with that by the Dmol for the （10,0） and （10,10） tubes. By computing the structure of a graphene it is also found that the linear scaling SCCDFTB is reliable and time-saving.
