A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters

Date

2018-01-30

Author

Pekoz, Rengin
Erkoç, Şakir

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The structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.

Subject Keywords

Density functional theory, Electronic structure, Clusters, Mulliken charges, Dissociation channels, Fragmentation energy

URI

https://hdl.handle.net/11511/57651

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS B

DOI

https://doi.org/10.1142/s0217979218500248

Collections

Department of Physics, Article

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Citation Formats

R. Pekoz and Ş. Erkoç, “A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters,” INTERNATIONAL JOURNAL OF MODERN PHYSICS B, pp. 0–0, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57651.