TY  - JOUR
AU  - Akola, J.
AU  - Rytkonen, K.
AU  - Manninen, M.
TI  - Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules
JO  - The journal of physical chemistry  / B
VL  - 110
SN  - 1520-6106
CY  - Washington, DC
PB  - Soc.
M1  - PreJuSER-53353
SP  - 5186 - 5190
PY  - 2006
N1  - Record converted from VDB: 12.11.2012
AB  - Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with beta-cyclodextrin. A slight polarization of charge in both the nanotube and the supermolecule is observed upon rotaxane complexation, but the interaction is mainly repulsive, and the systems stay 2.8-3.5 A apart. The supermolecule does not affect the electronic band structure of the nanotube significantly within such a configuration. The situation differs noticeably for chemically cross-linked SWNTs and crown ethers, where a peak arises at the Fermi energy in the density of states. As a result, the band gap of semiconducting CNT(8,0) (0.5 eV) vanishes, and a new conduction channel opens for the metallic CNT(4,4).
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:16539446
UR  - <Go to ISI:>//WOS:000236294300007
DO  - DOI:10.1021/jp054896b
UR  - https://juser.fz-juelich.de/record/53353
ER  -