【摘要】 建立了一维纳米随机链模型 ,在计及近邻、次近邻相互作用情况下 ,采用新的方法计算了链长从 1× 10 4～1× 10 5个原子系统的电子本征值和本征矢 .针对晶界原子畸变和晶粒大小等物理量 ,讨论了一维纳米体系的电子结构 .研究结果表明 ,晶界原子畸变和晶粒尺寸对其电子结构有重要影响 .由于晶界原子对电子的散射作用 ,电子波函数出现局域化 .晶界原子畸变越大 ,晶粒尺寸越小 ,散射作用越明显 .晶界原子畸变参数W由 0 .2增加到 1时 ,电子波函数由扩展态变为局域态 ;晶粒尺寸变小时 ,电子波函数对称性变差 ,电子趋向局域分布 .随着晶界原子畸变程度的增大和晶粒尺寸的减小 ,局域化程度不断加强更多还原

【Abstract】 A one dimensional random nanometer chain model is founded and a new method to solve the eigenvectors is developed. Aimed at factors of the crystalline grain size and the distortion of interfacial atoms, the paper discusses the electronic structure of one dimension nanometer system by calculating the eigenvectors of the one dimension random nanometer chain model. The result shows that the crystalline grain size and the distortion of interfacial atoms have important influence on the electronic structure. The localized states formed in the system, and the localized degree increases with enhancing the distortion of interfacial atoms and decreasing the crystalline grain size.更多还原