Modeling spin interactions in carbon peapods using a hybrid density functional theory

ePubs

The open archive for STFC research publications

Persistent URL	http://purl.org/net/epubs/work/49719
Record Status	Checked
Record Id	49719
Title	Modeling spin interactions in carbon peapods using a hybrid density functional theory
Contributors	L Ge (Oxford U.), B Montanari (STFC Rutherford Appleton Lab.), JH Jefferson (QinetiQ, Malvern ), DG Pettifor (Oxford U.), NM Harrison (STFC Daresbury Lab.), GAD Briggs (Oxford U.)
Abstract	The Sc @ C-82 endohedral fullerenes inside a single-wall semiconducting or metallic nanotube form a well-defined chain of antiferromagnetically coupled spins. Using hybrid density functional theory (DFT), we find that the spin resides mainly on the fullerene cage, whether or not the fullerenes are in a nanotube. The spin interactions decay exponentially with fullerene separation and the system can be described by a simple antiferromagnetic Heisenberg spin chain. Energy parameters for a generalized Hubbard-Anderson model are deduced from the DFT calculations and yield a second-order Heisenberg exchange energy, which is in good agreement with total-energy calculations for parallel and antiparallel spin configurations. Within the accuracy of the calculations, neither semiconducting nor metallic nanotubes affect the interactions between the fullerene electron spins.
Organisation	CSE , CSE-CMSG , STFC
Keywords	Materials , SC-AT-C-82 , Encapsulated C-60 , Exchange
Funding Information
Related Research Object(s):
Licence Information:
Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	Phys Rev B 77, no. 23 (2008): 235416.	doi:10.1103/PhysRevB.77.235416	peapod_spin_prb08.pdf	2008