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

Date

2009-06-01

Author

Pekoz, Rengin
Erkoç, Şakir

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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.

Subject Keywords

General Physics and Astronomy, General Materials Science, General Computer Science, Mechanics of Materials, General Chemistry, Computational Mathematics

URI

https://hdl.handle.net/11511/56964

Journal

COMPUTATIONAL MATERIALS SCIENCE

DOI

https://doi.org/10.1016/j.commatsci.2008.12.019

Collections

Department of Physics, Article

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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.