Crystal Structures and Electronic Properties of Haloform-Intercalated C60

Details Crystal Structures and Electronic Properties of Haloform-Intercalated C60 Crystal Structures and Electronic Properties of Haloform-Intercalated C60

2002-07-04

arxiv.org/abs/cond-mat/0207120v3

Phys. Rev. B 66, 195418 (2002)

Physics

Condensed Matter

Materials Science

11 pages, 7 figures, 4 tables

Scientific paper

10.1103/PhysRevB.66.195418

Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and conduction bands larger than 1 eV. The calculated widths of the valence and conduction bands are 0.4-0.6 eV and 0.3-0.4 eV, respectively. The orbitals of the haloform molecules overlap with the $\pi$ orbitals of the fullerene molecules and the p-type orbitals of halogen atoms significantly contribute to the valence and conduction bands of C60 2CHX3. Charging with electrons and holes turns the systems to metals. Contrary to expectation, 10 to 20 % of the charge is on the haloform molecules and is thus not completely localized on the fullerene molecules. Calculations on different crystal structures of C60 2CHCl3 and C60 2CHBr3 revealed that the density of states at the Fermi energy are sensitive to the orientation of the haloform and C60 molecules. At a charging of three holes, which corresponds to the superconducting phase of pure C60 and C60 2CHX3, the calculated density of states (DOS) at the Fermi energy increases in the sequence DOS(C60) < DOS(C60 2CHCl3) < DOS(C60 2CHBr3).

Affiliated with

Also associated with

No associations

Rating

Crystal Structures and Electronic Properties of Haloform-Intercalated C60 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Crystal Structures and Electronic Properties of Haloform-Intercalated C60, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Crystal Structures and Electronic Properties of Haloform-Intercalated C60 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-154746