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Citation: ZHANG Hua, CHEN Xiao-Hua, ZHANG Zhen-Hua, QIU Ming. Effect of Grafted Hydroxyl on the Electronic Structure of Finite-length Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, ;2006, 22(09): 1101-1105. doi: 10.3866/PKU.WHXB20060913 shu

Effect of Grafted Hydroxyl on the Electronic Structure of Finite-length Carbon Nanotubes

1.
(Department of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410076, P. R. China; Department of Materials Science and Engineering, Hunan University, Changsha 410082, P. R. China; Department of Physics, Fudan University, Shanghai 200433, P. R. China)

Received Date: 11 January 2006
Available Online: 4 September 2006

Based on the density-functional theory(DFT) and the first-principle method, the electronic distribution and the density of states(DOS) of the armchair (5, 5) and zigzag (8, 0) single-walled carbon nanotubes (SCNTs) grafted by hydroxyl were calculated. First a geometry optimization of SCNTs is performed by using BLYP function in DMol3 program, then the variations of electronic distribution and DOS are calculated by adopting the CASTEP program. It has been found that the electronic structure of the SCNTs due to the graft changes significantly, namely, the electron density of states near Fermi level, the delocalized degree of the highest occupied molecular orbital (HOMO), and accordingly the transport properties of SCNTs decrease as the number of grafted hydroxyl groups increase.
- Carbon nanotubes;Density-functional theory;Electronic structure;Density of states;Hydroxyl functional group
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