Electronic structure of carbon nanotube in the growth

Zhou, G Duan, WH Gu, BL

G. Zhou et al., Electronic structure of carbon nanotube in the growth, CHEM J CH U, 22(11), 2001, pp. 1889-1892

19

CHINESE

Article

Chemistry

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE

0251-0790 → ACNP

22

11

2001

1889 - 1892

ISI

0251-0790(200111)22:11<1889:ESOCNI>2.0.ZU;2-B

The electronic structure of single-walled carbon nanotube (SWNT) in the gro wth is studied by using the first-principle discrete variable calculations. I We find the electronic structure of the mouth is remarkably different fr om that of the body due to dangling bonds. The corresponding valence electr ons not only directly change the bonding model of the mouth, strengthen the bonding between carbon atoms and induce carbon atoms shift to tube core al ong the radial, which is in good agreement with the morphology of perfect t ip observed in the experiments, but also reduce the chemical stability of c arbon nanotube. The electronic structure differing from the closed carbon n anotube determines the different operation behavior of carbon nanotube in t he growth in the synthesis of nano-material.