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