A density functional theory study on the structures and energetics of CdmTen clusters (m + n ⩽ 6)

Density functional method has been used to study the structural features and energetics of CdmTen clusters (m + n ⩽ 6). The results presented include the geometric structures, binding energies, Mulliken charges on atoms, vibrational frequencies and the corresponding non-zero infrared intensities, HOMO–LUMO energies and the frontier molecular orbital energy gaps, the most possible dissociation channels and their corresponding energies of the clusters.