氢化非晶碳膜完全抑制网络结构研究

Fully constrained networks of thin hydrocarbon films

利用完全抑制网络结构 ( FCN)对氢化非晶碳膜 ( a-C:H)组成进行模拟计算 ,得出形成 a-C:H条件是 H、sp2 C和 sp3C在其三元相图中须在一个三角形区域内 .大量实验数据证明 ,模拟结果与实验结果相当吻合 .在 a-C:H中主要存在 H、 C C 、sp3C和苯环 4种结构 .当两种组成确定时 ,另外两种组成可通过公式计算得出 .

The composition range of hydrogenated amorphous carbon films (a C∶H) is calculated theoretically in terms of theories of fully constrained networks (FCN). This theory predicts that the range of H, sp 2 C and sp 3 C for a C∶H is a special triangle in their ternary phase diagram. Such a theoretical result is consistent with experimental data. Furthermore, among the four bonding structures (H, C C , sp 3 C, and benzene rings) in a C∶H, the fractions of any two of them can be calculated with the theory if the fractions of the other two are known.