S. Itoh et al., ORDER-N TIGHT-BINDING MOLECULAR-DYNAMICS - APPLICATION TO GIANT FULLERENES, Science Reports of the Research Institutes, Tohoku University, Series A: Physics, Chemistry, and Metallurgy, 41(2), 1996, pp. 163-169
Citations number
37
Categorie Soggetti
Material Science","Metallurgy & Metallurigical Engineering
We present a molecular dynamics study of the energetics and structures
of very large carbon cage clusters, which has been performed using ti
ght-binding methods, both empirical and ab initio. The use of an order
-N scheme, which provides the solution of the electronic problem with
an effort proportional to the size of the system, allowed us to study
carbon cage clusters with up to 3840 atoms using workstation HP755 (51
2MB). We have considered clusters with spherical and with toroidal top
ology, and systematically find that spherical clusters have lower ener
gy than toroidal clusters of the same size. However, the toroidal C-36
0 and larger clusters have lower energy per atom than the fullerene C-
60, and therefore should be possible to be synthesized. Concerning the
spherical carbon cage clusters, we show that, in all cases, their min
imum energy shape is markedly polyhedral rather than spherical. The cl
usters present nearly flat faces between each three protruding pentago
n sites. The surfaces are nevertheless smooth, without sharp edges in
the lines joining the pentagons, which would be present in a perfect t
runcated icosahedron.