Coupled effects of mechanical and electronic behavior in single walled carbon nanotubes are investigated by using quantum mechanics and quantum molecular dynamics.It is found that external applied electric fields can ...Coupled effects of mechanical and electronic behavior in single walled carbon nanotubes are investigated by using quantum mechanics and quantum molecular dynamics.It is found that external applied electric fields can cause charge polarization and significant geometric deformation in metallic and semi-metallic carbon nanotubes.The electric induced axial tension ratio can be up to 10% in the armchair tube and 8.5% in the zigzag tube.Pure external applied load has little effect on charge distribution,but indeed influences the energy gap.Tensile load leads to a narrower energy gap and compressive load increases the gap.When the CNT is tensioned under an external electric field,the effect of mechanical load on the electronic structures of the CNT becomes significant,and the applied electric field may reduce the critical mechanical tension load remarkably.Size effects are also discussed.展开更多
基金The project supported by the National Natural Science Foundation of China (10372044)the Cheung Kong Scholars Programme
文摘Coupled effects of mechanical and electronic behavior in single walled carbon nanotubes are investigated by using quantum mechanics and quantum molecular dynamics.It is found that external applied electric fields can cause charge polarization and significant geometric deformation in metallic and semi-metallic carbon nanotubes.The electric induced axial tension ratio can be up to 10% in the armchair tube and 8.5% in the zigzag tube.Pure external applied load has little effect on charge distribution,but indeed influences the energy gap.Tensile load leads to a narrower energy gap and compressive load increases the gap.When the CNT is tensioned under an external electric field,the effect of mechanical load on the electronic structures of the CNT becomes significant,and the applied electric field may reduce the critical mechanical tension load remarkably.Size effects are also discussed.
