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Article A Density Functional Theory Study on the Structural and Electronic Properties of Pbx< (x Plus y Plus z=2, 3) Clusters(World Scientific Publ Co Pte Ltd, 2018) Pekoz, Rengin; Erkoc, SakirThe 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.Article Structural and Electronic Properties of the Dppc Molecule(World Scientific Publ Co Pte Ltd, 2006) Erkoc, Sakir; Korkmaz, FilizThe structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.Review Citation - WoS: 8Citation - Scopus: 10Group 12 Elements and Their Small Clusters: Electric Dipole Polarizability of Zn, Cd and Hg, Zn2 Dimer and Higher Znn< Microclusters and Neutral, Cationic and Anionic Zinc Oxide Molecules (zno, Zno+ and Zno-)(World Scientific Publ Co Pte Ltd, 2012) Oymak, Huseyin; Erkoc, SakirThis review is in general about group 12 elements and their small microclusters. In this part, after presenting an extensive literature survey of the electric dipole polarizability studies of the Zn, Cd and Hg atoms, we specifically target zinc-containing small clusters, beginning with the Zn-2 dimer, the Zn-3 trimer, higher Zn-n clusters and the neutral, cationic and anionic zinc oxide clusters: ZnO, ZnO+ and ZnO-. We tabulated experimental and theoretical results for the spectroscopic constants (dissociation energy D-e or D-0, bond length r(e), fundamental frequency w(e), anharmonicity constant w(e)x(e) and dipole moment mu(e)) of the diatomic clusters and the first and second ionization potentials IP1 and IP2 and electron affinity EA of the species reviewed.
