A density functional theory study on the structural and electronic properties of Pb<i><sub>x</sub></i>Sb<i><sub>y</sub></i>Se<i><sub>z</sub></i> (<i>x</i> plus <i>y</i> plus <i>z</i>=2, 3) clusters

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2018

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World Scientific Publ Co Pte Ltd

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Department of Electrical & Electronics Engineering
Department of Electrical and Electronics Engineering (EE) offers solid graduate education and research program. Our Department is known for its student-centered and practice-oriented education. We are devoted to provide an exceptional educational experience to our students and prepare them for the highest personal and professional accomplishments. The advanced teaching and research laboratories are designed to educate the future workforce and meet the challenges of current technologies. The faculty's research activities are high voltage, electrical machinery, power systems, signal and image processing and photonics. Our students have exciting opportunities to participate in our department's research projects as well as in various activities sponsored by TUBİTAK, and other professional societies. European Remote Radio Laboratory project, which provides internet-access to our laboratories, has been accomplished under the leadership of our department with contributions from several European institutions.

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Abstract

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.

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Density functional theory, electronic structure, clusters, Mulliken charges, dissociation channels, fragmentation energy

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32

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3

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https://doi.org/10.1142/S0217979218500248
 https://hdl.handle.net/20.500.14411/2968

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