Structural and electronic properties of one dimensional KxC60 crystal encapsulated in carbon nanotube

The structural and electronic properties of potential one dimensional (ID) superconductor - KxC60 chain encapsulated inside a single-walled carbon nanotube is studied using first principles calculations. The stoichiometry of K to C-60 of the 1D KxC60 crystal can reach 9, in contrast to a maximal stoichiometry of 6 found in the K doped bulk fullerides. The K 4s electrons are completely ionized, and fill chiefly the C-60-derived bands in a nonrigid way. The density of states at the Fermi level of the encapsulated 1D KxC60 crystal is comparable to that in K doped bulk fullerides.http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000251989100002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Physics, AppliedPhysics, Condensed MatterPhysics, MathematicalSCI(E)2ARTICLE101705-17142