THEORETICAL-STUDY OF C-H BONDS OF A-C-H

Several factors influencing the C-H bonds of a-C:H were investigated w ith atomic cluster models using ab initio molecular orbital theory. Th e lengths of C-H bonds were optimized and the Mulliken bond orders of C-H were performed. The results show that the doped atoms and boundary dangling bonds can weaken and lengthen C-H bonds largely and the pres ence of lattice vacancies only influences the C-H bonds to a small ext ent. The results are discussed on the basis of cloud distributions and the changes of dipole moments of the clusters. Our results agree reas onably well with some of the experimental ones obtained by other group s [1] (Liu, Y. C., Demichelis, F. and Tagliaferro, A., Solid Stare Com munications, 1996, 100, 579). (C) 1998 Elsevier Science Ltd. All right s reserved.