https://doi.org/10.1140/epjd/e2007-00080-2
Optimized 3D structures and energy bands of peanut-shaped C60 polymers
1
Department of Physics, Yokohama National University 79-5 Tokiwadai, Yokohama, 240-8501, Japan
2
Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1 Ookayama, Tokyo, 152-8550, Japan
3
Japan Science and Technology Agency (JST), 4-1-8 Honmachi, Kawaguchi, Saitama, 332-0012, Japan
Corresponding author: a jonoe@nr.titech.ac.jp
Received:
24
July
2006
Revised:
2
October
2006
Published online:
24
May
2007
Optimized three-dimensional (3D) cell structures and energy bands of fused (peanut-shaped) C60 polymers (p55 and p66) have been investigated using the first-principles pseudopotential approach within the local density approximation of the density functional theory. We found that the resulting electronic structure is either metal or semiconductor depending on the shape of the polymer chains and the unit cell structure.
PACS: 71.20.Tx – Fullerenes and related materials; intercalation compounds / 31.15.Ar – Ab initio calculations / 61.48.+c – Fullerenes and fullerene-related materials / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 81.05.Tp – Fullerenes and related materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
