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中国物理学会期刊

原子无序起伏对C60的影响

CSTR: 32037.14.aps.46.694

THE EFFECT OF ATOMIC DISORDER FLUCTUATION ON C60

CSTR: 32037.14.aps.46.694
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  • 用高斯型分布的独立无规参数模拟起因于热涨落等原因的格点原子无序起伏,并用对大量彼此独立的原子无序起伏方式采样取平均的方法,研究了原子无序起伏对光激发和电子转移C60的键长和格点电子密度分布的影响.得到了C60中键长和格点电子密度相对于原子无序起伏强度、额外电荷数目和种类的分布曲线.发现:1)在C60的长、短键之差等于0.0044nm,格点原子无序起伏强度为0—0.01nm时,C60中的二聚化结构仍然存在.2)在格点原子

     

    The effect of atomic disorder fluctuation on the distributions of bond lengths and electron densities for optically-excited C60 and C60 doped with alkali-metal are studied and we adopt the methods that the fluctuation is modeled by Gaussian-random parameters, and that the sample averaging is performed over a large number of independent atomic disorder configurations.The distributions of bond lengths and electron densities are shown to be the functions of the strength for the atomic dis order fluctuation,as well as the number and variety of extra charges.It is discovered:1 When the difference between the long and short bonds is 0.0044nm,the dimerization in C60 still remains when the atomic disorder fluctuation is 0—0.01nm.2 When the strength of the atomic disorder fluctuation is 0—0.00775nm,there exist polarons in C±60 and C--60; when the strength of the atomic disorder fluctuation is 0—0.00548nm,there also exist polarons in C-60,C3-60 and C±±60.

     

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