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

作者：Pekoz Rengin; Erkoc Sakir^*

来源：Computational Materials Science, 2009, 45(4): 912-920.

DOI：10.1016/j.commatsci.2008.12.019

• CdTe clusters
• Density functional theory
• Structural properties
• Dissociation channels
• Structural stability
• Vibrational spectra

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.

• 出版日期2009-6