First-principles study of the stability of the icosahedral Ti13, Ti13-1, and Ti13+1 clusters -: art. no. 165424

DMol cluster method based on density-functional theory has been used to study the structural stability of icosahedral Ti-13, Ti-13(-1), and Ti-13(+1) clusters. The calculated results show that Ti-13, Ti-13(-1), and Ti-13(+1) clusters favor a D-3d structure due to Jahn-Teller effect. However, for neutral Ti-13 and positively charged Ti-13(+1) clusters, the binding energies of the I-h and D-5d structures are quite close to that of the D-3d structure. The small distortion from the icosahedron in the D-3d structure is consistent with the prediction from the collision-induced dissociation experiment on positively charged Ti-13(+1) cluster. The structural distortion in the charged clusters and the bonding feature in the neutral icosahedral Ti-13 cluster are discussed. In addition, all the clusters in the present study are found to be magnetic and show small magnetic moments.