Polymerization Catalysis, Flexible Polymer and Nanotechnology

In this work, the electronic structure and formation energy of TiCxH2-alloys (x=0, 0.25, 0.5, 0.75, 1) are investigated by performing density functional theory calculations. The total energy calculations showed that hexagonal close-packed (h.c.p) structure is more preferable and stable than cubic (f.c.c) one for x  1/2. The results showed that for the cubic (f.c.c)structure, Hydrogen atoms are occupied partially both octahedral and tetrahedral interstices while carbon atoms occupied only the octahedral interstices. In the other hand, the hexagonal close-packed (h.c.p) structures showed that the octahedral interstices are fully occupied by carbon and the tetrahedral interstices are partially occupied by hydrogen.