A two-stage mechanism of bimetallic catalyzed growth of single-walled carbon nanotubes

作者：Deng WQ; Xu X; Goddard WA^*

来源：Nano Letters, 2004, 4(12): 2331-2335.

DOI：10.1021/nl048663s

Using quantum mechanics we examined critical steps in the growth of single-walled carbon nanotubes (SWCN) for Ni, Co, Pt, Cu, Cr, Fe, Mo, Rh, Pd, and their combinations. This suggests a two-stage mechanism consisting of nucleation of nanotube growth (determining the number of SWCN) and growth with defect repair (determining the length of SWCN) and suggests simple computational tests for efficacy. This leads to efficacies in the order Ni+Co > Ni+Pt > Ni > Ni+Cu, consistent with experiment. These results suggest that Mo+Ni would be a better bimetallic catalyst than the best current catalyst, Ni+Co.

• 出版日期2004-12