Electronic structure calculations of peanut-shaped C60 polymers
Electronic structure calculations of peanut-shaped C60 polymers
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花生状C60聚合物的电子结构计算
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
T. Beu
中科院分区：
文献类型：
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作者：
T. Beu
采用密度泛函和紧束缚计算方法研究了C60二聚体（具有C2h对称性）的几何和电子性质.三聚体和来自所考虑的二聚体的无限周期聚合物的最高占据和最低未占据（分子）轨道之间的能隙继续减小趋势至小于0.1eV的值。电子束辐照C60薄膜后，其最高占据轨道的扩展和很小的能隙为观察到的导电特性提供了解释。
The geometrical and electronic properties of a C 60 dimer (having C 2h symmetry) are investigated by density functional and tight-binding calculations. The energy gap between the highest occupied and the lowest unoccupied (molecular) orbitals for the trimer and the infinite periodic polymer derived from the considered dimer continue a decreasing trend to values smaller than 0.1 eV. The very small energy gap and the extension of the highest occupied orbital provide an explanation for the observed conducting properties of electron beam irradiated C 60 films.