ePubs

The open archive for STFC research publications

Full Record Details

Persistent URL	http://purl.org/net/epubs/work/50613
Record Status	Checked
Record Id	50613
Title	Effects of doping on electronic structure and correlations in carbon peapods
Contributors	L Ge (Oxford U.), JH Jefferson (QinetiQ), B Montanari (STFC Rutherford Appleton Lab.), NM Harrison (STFC Rutherford Appleton Lab.), DG Pettifor (Oxford U.), GAD Briggs (Oxford U.)
Abstract	Sc@C-82 peapods, which form encapsulated spin-1/2 antiferromagnetic chains under doping with electrons or holes are investigated using hybrid density functional theory. The narrow fullerene bands become shifted relative to nanotube bands resulting in charge transfer and conducting channels along both the fullerene chain and the nanotube. This is accompanied by a reduction in the magnetic moments on the fullerenes, consistent with a 1D Hubbard-Anderson model description.
Organisation	CSE , STFC
Keywords	fullerenes , Materials , electronic structure , correlated electron models , nanotube , doping
Funding Information
Related Research Object(s):
Licence Information:
Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	ACS Nano 3, no. 5 (2009): 1069-1076.	doi:10.1021/nn8008454		2009