TY - JOUR
T1 - Theoretical Studies on the Smallest Fullerene
T2 - From Monomer to Oligomers and Solid States
AU - Chen, Zhongfang
AU - Heine, Thomas
AU - Jiao, Haijun
AU - Hirsch, Andreas
AU - Thiel, Walter
AU - Schleyer, Paul Von Ragué
PY - 2004/2/20
Y1 - 2004/2/20
N2 - Hybrid B3LYP and density-functional-based tight-binding (DFTB) computations on the solid-state structures and electronic properties of the C20 fullerene monomer and oligomers are reported. C20 cages with C2, C2h, Ci, D3d, and D2h symmetries have similar energies and geometries. Release of the very high C20 strain is, in theory, responsible for the ready oligomerization and the formation of different solid phases. Open [2+2] bonding is preferred both in the oligomers and in the infinite one-dimensional solids; the latter may exhibit metallic character. Two types of three-dimensional solids, the open [2+2] simple cubic and the body-centered cubic (bcc) forms, are proposed. The energy of the latter is lower due to the better oligomer bonding. The open [2+2] simple cubic solid should be a conductor, whereas the bcc solids are insulators. The most stable three-dimensional solid-state structure, an anisotropically compressed form of the bcc solid, has a HOMO-LUMO gap of approximately 2 eV and a larger binding energy than that of the proposed C36 solid.
AB - Hybrid B3LYP and density-functional-based tight-binding (DFTB) computations on the solid-state structures and electronic properties of the C20 fullerene monomer and oligomers are reported. C20 cages with C2, C2h, Ci, D3d, and D2h symmetries have similar energies and geometries. Release of the very high C20 strain is, in theory, responsible for the ready oligomerization and the formation of different solid phases. Open [2+2] bonding is preferred both in the oligomers and in the infinite one-dimensional solids; the latter may exhibit metallic character. Two types of three-dimensional solids, the open [2+2] simple cubic and the body-centered cubic (bcc) forms, are proposed. The energy of the latter is lower due to the better oligomer bonding. The open [2+2] simple cubic solid should be a conductor, whereas the bcc solids are insulators. The most stable three-dimensional solid-state structure, an anisotropically compressed form of the bcc solid, has a HOMO-LUMO gap of approximately 2 eV and a larger binding energy than that of the proposed C36 solid.
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U2 - 10.1002/chem.200305538
DO - 10.1002/chem.200305538
M3 - Article
C2 - 14978823
AN - SCOPUS:1542349059
VL - 10
SP - 963
EP - 970
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
SN - 0947-6539
IS - 4
ER -