A new empirical many-body potential energy function application to microclusters: elements in B.C.C., F.C.C., and H.C.P. structures

Date

1989-10-1

Author

Erkoç, Sevilay

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A new empirical many‐body potential energy function (PEF) has been proposed recently, and it has been successfully applied to microclusters of various elements. Using the new PEF the microcluster calculations are extended to several elements in b.c.c., f.c.c., and h.c.p. structures.

Subject Keywords

Electronic, Optical and magnetic materials, Condensed matter physics

URI

https://hdl.handle.net/11511/51760

Journal

physica status solidi (b)

DOI

https://doi.org/10.1002/pssb.2221550215

Collections

Department of Physics, Article

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A NEW EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION - APPLICATION TO MICROCLUSTERS Erkoç, Şakir (Wiley, 1989-04-01) A new empirical many‐body potential energy function is proposed which comprises two‐ and three‐body interactions. The two‐body potential is a kind of hybrid function and the three‐body potential is expressed in terms of the two‐body interactions. The parameters of the potential energy function can be easily evaluated using dimer data and the bulk cohesive energy of the system considered. The proposed potential energy function is parameterized for several elements in f.c.c., b.c.c., and diamond structures an...
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A theoretical study of chemical doping and width effect on zigzag graphene nanoribbons Pekoz, Rengin; Erkoç, Şakir (Elsevier BV, 2009-12-01) The energetics and the electronic properties of nitrogen- and boron-doped graphene nanoribbons with zigzag edges have been investigated using density functional theory calculations. For the optimized geometry configurations, vibrational frequency analysis and wavefunction stability tests have been carried out. Different doping site optimizations for a model nanoribbon have been performed and formation energy values of these sites revealed that zigzag edgesite for both of the dopants were the most favorable ...
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Citation Formats

S. Erkoç, “A new empirical many-body potential energy function application to microclusters: elements in B.C.C., F.C.C., and H.C.P. structures,” physica status solidi (b), pp. 461–465, 1989, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51760.