Abstract
Several factors influencing the CH bonds of a-C:H were investigated with atomic cluster models using ab initio molecular orbital theory. The lengths of CH bonds were optimized and the Mulliken bond orders of CH were performed. The results show that the doped atoms and boundary dangling bonds can weaken and lengthen CH bonds largely and the presence of lattice vacancies only influences the CH bonds to a small extent. The results are discussed on the basis of cloud distributions and the changes of dipole moments of the clusters. Our results agree reasonably well with some of the experimental ones obtained by other groups [1] (Liu, Y. C., Demichelis, F. and Tagliaferro, A., Solid Slate Communications, 1996, 100, 579).
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