Structure of Graphene,and Mechanical and Bonding Characteristics of Single Wall Carbon Nanotube by Linear Scaling Quantum Mechanical Method

材料科学技术（英文）, 2010, 26(7): 614-618.

^1, , ^2, , ^3, , ^4,

1.School of Nuclear Science & Engineering,North China Electric Power University,Beijing 102206,China

2.Department of Physics,Tsinghua University,Beijing 100084,China

3.Department of Physics,Tsinghua University,Beijing 100084,China

4.Department of Materials Science & Engineering,North China Electric Power University,Beijing 102206,China

基金项目: Program for Changjing Scholars and Innovative Research Team in University(PSCIRT 0720)

Structure of Graphene,and Mechanical and Bonding Characteristics of Single Wall Carbon Nanotube by Linear Scaling Quantum Mechanical Method

Jun Cai ^1, , Guiqin Li ^2, , Chongyu Wang ^3, , Zhiyong Xie ^4,

1.School of Nuclear Science & Engineering,North China Electric Power University,Beijing 102206,China

2.Department of Physics,Tsinghua University,Beijing 100084,China

3.Department of Physics,Tsinghua University,Beijing 100084,China

4.Department of Materials Science & Engineering,North China Electric Power University,Beijing 102206,China

Keywords： Single walled nanotube tube

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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Structure of Graphene,and Mechanical and Bonding Characteristics of Single Wall Carbon Nanotube by Linear Scaling Quantum Mechanical Method

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