Cui, Yan-Hong and Tian, Wei Quan and Feng, Ji-Kang and Chen, De-Li (2010) Structures, stabilities, aromaticity, and electronic properties of C66 fullerene isomers, anions (C66 22, C66 42, C66 62), and metallofullerenes (Sc2@C66). Journal of Nanoparticle Research, 12 (2). pp. 429-438.
Among all the 4478 classical isomers of C66, C66(Cs:0060) with the lowest number of pentagonâpentagon fusions was predicted to be the most stable isomer, followed by isomers C66(C2v:0011) and C66(C2:0083). The infrared spectra and aromaticity of the most stable isomers were predicted. The relative stabilities of C66 isomers change with charges or doping of metals. The structures and relative stabilities of the most stable metallofullerenes were delineated and compared with experiment. Sc2@C66(C2:0083) was predicted to be the most stable metallofullerene, although Sc2@C66(C2v:0011) was observed. Charge-transfer from Sc2 to the fused pentagons and the bonding between these two moieties significantly decrease the strain energies caused by the pair of fused pentagons thereby stabilizing the fullerene cage.
|Subjects:||Physical Science > Nanophysics|
Physical Science > Nano objects
Material Science > Nanochemistry
Material Science > Nanostructured materials
|Divisions:||Faculty of Engineering, Science and Mathematics > School of Physics|
Faculty of Engineering, Science and Mathematics > School of Chemistry
|Deposited On:||10 Feb 2010 10:02|
|Last Modified:||16 Feb 2010 04:06|
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