摘要
We perform ab initio calculations on the self-assembled base-functionalized single-walled carbon nanotubes （SWNTs） which exhibit the quasi-1D ‘ladder＇ structure. The optimized configuration in the ab initio calculation is very similar to that obtained from molecular dynamics simulation. We also calculate the electronic structures of the self-assembled base-functionalized SWNTs that exhibit distinct difference from the single-branch base-functionalized SWNT with a localized state lying just below the Fermi level, which may result from the coupling interaction between the bases accompanied by the self-assembly behaviour.
We perform ab initio calculations on the self-assembled base-functionalized single-walled carbon nanotubes （SWNTs） which exhibit the quasi-1D ‘ladder＇ structure. The optimized configuration in the ab initio calculation is very similar to that obtained from molecular dynamics simulation. We also calculate the electronic structures of the self-assembled base-functionalized SWNTs that exhibit distinct difference from the single-branch base-functionalized SWNT with a localized state lying just below the Fermi level, which may result from the coupling interaction between the bases accompanied by the self-assembly behaviour.
基金
Supported by the National Natural Science Foundation of China under Grant Nos 10374059 and 50402017, the National Basic Research Programme of China under Grant No 2005CB623602, the Foundation of Education Ministry of China under Grant Nos 20020422012 and 20050422006, and the Excellent Middle-Aged and Young Scientist Award Foundation of Shandong Province under Grant No 2004BS5007.
