Structural stability and energetics of selenium and tellurium microclusters : empirical many-body potential energy function calculation

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1990

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Ünlü, Ahmet

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https://hdl.handle.net/11511/3720

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Graduate School of Natural and Applied Sciences, Thesis

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STRUCTURAL STABILITY AND ENERGETICS OF SULFUR MICROCLUSTERS - AN MNDO CALCULATION YILMAZ, H; Erkoç, Şakir (Elsevier BV, 1991-06-20) The structural stability and energetics of sulphur microclusters of 2-13 atoms were studied. The semiempirical MNDO method was used to calculate the lowest lying triplet state of S2 and the singlet states of S3-S13. The binding energy and ionization potentials of these clusters were calculated. The results agree qualitatively with the available data.
STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Katırcıoğlu, Şenay (Elsevier BV, 1991-08-09) The structural stability and energetics of As, Sb and Bi microclusters having 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk structural stability exactly. It has been found that the most stable structures of As3, Sb3 and Sb4 microclusters are in linear form with D-infinity-h symmetry, Bi7 is in hexagonal pyramid form with ...
STRUCTURAL STABILITY AND ENERGETICS OF C, SI, AND GE MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Erkoç, Şakir (Springer Science and Business Media LLC, 1991-01-01) The structural stability and energetics of carbon, silicon, and germanium microclusters containing 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk stability exactly. It has been found that the most stable C3-4 microclusters are linear with D-infinity-h symmetry but C5-7 microclusters are planar with D(nh) symmetry. Silic...
STRUCTURAL STABILITY AND ENERGETICS OF THE PHOSPHORUS MICROCLUSTERS P-2 TO P-10 - AN MNDO CALCULATION YILMAZ, H (1992-05-25) The geometries of the low-lying isomers of phosphorus P2 to P10 were calculated using the semiempirical modified neglect of diatomic overlap method. It was found that, in those cases (P2 and P4) where spectroscopic data are available, the bond strengths are overestimated. The binding energies were found to be underestimated in those cases (P2, P3 and P4) where thermodynamically derived values for the gas phase are available. A roof-shaped tetramer is a prominent structural unit in low-lying states of P5, P6...
STRUCTURAL STABILITY AND ENERGETICS OF FCC METAL MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Erkoç, Şakir (Wiley, 1990-09-01) The structural stability and energetics of microclusters containing 3 to 7 atoms of f.c.c. metal elements are investigated. A recently developed empirical many‐body potential function (PEF) is used in the calculations, which comprises two‐ and threebody atomic interactions. The PEF satisfies both, bulk cohesive energy and stability condition. It is found that the energetically most stable structures of microclusters are in compact form.

Citation Formats

A. Ünlü, “Structural stability and energetics of selenium and tellurium microclusters : empirical many-body potential energy function calculation,” Middle East Technical University, 1990.