摘要
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０００４４ｎｍ，格点原子无序起伏强度为０—００１ｎｍ时，Ｃ６０中的二聚化结构仍然存在．２）在格点原子无序起伏强度为０—０００７７５ｎｍ时，Ｃ±６０和Ｃ２－６０的极化子存在；在原子无序起伏强度为０—０００５４８ｎｍ时，Ｃ－６０。
The effect of atomic disorder fluctuation on the distributions of bond lengths and electron densities for optically excited C 60 and C 60 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 C 60 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 ,C 3- 60 and C ±± 60 .
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第4期694-701,共8页
Acta Physica Sinica
基金
国家自然科学基金
国家高技术研究发展计划资助
