碳1s电子能量的理论计算及在ESCA中的应用

Theoretical Calculation of Bonding Energy of C-1s Electron and it's Applications in ESCA Analysis

用 X射线光电子能谱测定碳材料中碳 1s电子的结合能 ,是分析碳材料中碳原子有机结构的方法之一。本文利用量子化学从头计算程序对碳 1s电子的能量进行理论计算 ,结果表明 ,理论计算值与 ESCA仪器提供的标准值具有非常好的相关关系 ,用等式可表示为 :仪器推荐结合能 =(1.0 72± 0 .0 0 2 )×计算结合能。根据这一关系式 ,利用实验所得的元素组成 ,确定可能形成的化合物结构用量子化程序进行了理论计算 ,从而实现对未知结构碳材料样品

It is one of the efficient methods to analyze the structure of the carbon material using ESCA to determine the bonding energy of C 1 s electron.With the help of quantum chemistry computation program,the bonding energy of C 1 s electron was calculated.The results show there are good correlation between calculation results and the recommend ones of ESCA.It can be represented as E recommend = (1.072±0.002)* E calculation .And the relationship was applied to explain the C 1 s peaks of ESCA which were produced by unknown carbon material.