@ARTICLE{ISI:000257289700091,
  author = {Zólyomi, V and Koltai, J and Rusznyák, Á and Kürti, J and Gali, Á
	and Simon, F and Kuzmany, H and Szabados, Á and Surján, P R},
  title = {Intershell interaction in double walled carbon nanotubes: Charge
	transfer ; orbital mixing},
  journal = {Physical Review B},
  year = {2008},
  volume = {77},
  pages = {245403},
  number = {24},
  abstract = {Recent nuclear-magnetic-resonance measurements on isotope engineered
	double walled carbon nanotubes (DWCNTs) surprisingly suggest a uniformly
	metallic character of all nanotubes, which can only be explained
	by the interaction between the layers. Here we study the intershell
	interaction in DWCNTs by density-functional theory and the intermolecular
	Huckel model. Both methods find charge transfer between the inner
	and outer tubes. We find that the charge transfer between the walls
	is on the order of 0.001 e(-)/atom and that the inner tube is always
	negatively charged. We also observe orbital mixing between the states
	of the layers. We find that these two effects combined can in some
	cases lead to a semiconductor-to-metal transition of the double walled
	tube, but not necessarily in all cases. We extend our study to multiwalled
	nanotubes as well, with up to six layers in total. We find similar
	behavior as in the case of DWCNTs: electrons tend to be transferred
	from the outermost layer toward the innermost one. We find a notable
	peculiarity in the charge transfer when the (5,0) tube is present
	as the innermost tube; we attribute this to the sigma-pi mixing in
	such small diameter tubes.},
  doi = {10.1103/PhysRevB.77.245403},
  issn = {1098-0121},
  keywords = {DFT ; IMH ; DWCNT ; Charge transfer},
  mount = {JUN},
  unique-id = {ISI:000257289700091},
  url = {http://link.aip.org/link?prb/77/245403/pdf}
}