Structures and Stabilities of Directly-linked and Oxygen-bridged Fullerene Dimers: A Density-functional-theory Study

被引:4
作者
Lee, Seung Mi [1 ]
Lee, Young Hee [2 ]
机构
[1] Korea Res Inst Stand & Sci, Taejon 305340, South Korea
[2] Sungkyunkwan Univ, Dept Phys, Dept Energy Sci, Ctr Nanotubes & Nanostruct Composites,Sungkyunkwa, Suwon 440746, South Korea
关键词
Density functional theory; Fullerenes; Chemical reactions; CARBON NANOTUBES; C-60; ENERGETICS; MOLECULES; C120O2; C-120;
D O I
10.3938/jkps.58.482
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The structures and the relative stabilities of the directly-linked fullerene dimer C-120 and of oxygen-bridged chillers of C120O and C120O2 are systematically investigated via density-functional-theory calculations. The structures of each dimer are identified as C-120(D-2h), C120O(C-2v), and C120O2(C-2v(I)) by comparing the total energies of geometric isomers. From dissociation-energy-barrier calculations, bridged dimers are more stable than directly-linked dimers. We find that the C-120 and the C120O dimers will dissociate into two fullerene units while the C120O2 dirtier remains at a certain energy range between 1.68 eV and 3.37 eV. Our theoretical results agree with the experimental data [J. Phys. Chem. B 110, 16979 (2006)].
引用
收藏
页码:482 / 486
页数:5
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