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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 Citation - WoS: 31Citation - Scopus: 33The Interaction of Halogen Atoms and Molecules With Borophene(Royal Soc Chemistry, 2017) Khanifaev, Jamoliddin; Pekoz, Rengin; Konuk, Mine; Durgun, EnginThe realization of buckled monolayer sheets of boron (i.e., borophene) and its other polymorphs has attracted significant interest in the field of two-dimensional systems. Motivated by borophene's tendency to donate electrons, we analyzed the interaction of single halogen atoms (F, Cl, Br, I) with borophene. The possible adsorption sites are tested and the top of the boron atom is found as the ground state configuration. The nature of bonding and strong chemical interaction is revealed by using projected density of states and charge difference analysis. The migration of single halogen atoms on the surface of borophene is analyzed and high diffusion barriers that decrease with atomic size are obtained. The metallicity of borophene is preserved upon adsorption but anisotropy in electrical conductivity is altered. The variation of adsorption and formation energy, interatomic distance, charge transfer, diffusion barriers, and bonding character with the type of halogen atom are explored and trends are revealed. Lastly, the adsorption of halogen molecules (F-2, Cl-2, Br-2, I-2), including the possibility of dissociation, is studied. The obtained results are not only substantial for fundamental understanding of halogenated derivatives of borophene, but also are useful for near future technological applications.
