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Using a linear scaling self-consistent-charge density functional tight binding(SCC-DFTB)and an ab initio Dmol 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.

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