DFT studies on TinC2n (n = 1-6) clusters

The geometric configurations and electronic structures of the TinC2n (n = 1 -6) clusters were studied by using the quantum chemical ab initio density f unctional theory (DFT) method. Our studies showed that these TinC2n (n = 1- 6) could grow gradually to form cyclic clusters through the subunits TiC2 b onding to each other by C-C or Ti-C bond. The result could explain the exis ting experimental fact. The studies might also be helpful to the knowledge of the formation mechanism of the Met-Cars. (C) 1999 John Wiley & Sons, Inc .