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

Pekoz, Rengin
Erkoç, Şakir
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.


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Citation Formats
R. Pekoz and Ş. Erkoç, “A density functional theory study on the structures and energetics of CdmTen clusters (m + n <= 6),” COMPUTATIONAL MATERIALS SCIENCE, pp. 912–920, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56964.