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

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

201
views

0
downloads

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

Suggestions

OpenMETU
Core

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...
A NEW CLASS OF EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTIONS FOR BULK AND CLUSTER PROPERTIES Erkoç, Şakir (Wiley, 1992-06-01) A new empirical many-body potential energy function (PEF) is proposed, which comprices two- and three-body atomic interactions. The two-body potential is a kind of hybrid function and the three-body potential is formed by additive and nonadditive functions. The additive part is expressed in terms of two-body interactions, and the nonadditive part is expressed as triple-dipole function. The PEF satisfies bulk cohesive energy, bulk stability condition, and bulk modulus. The PEF is parameterized for gold, silv...
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 ...
Molecular-dynamics simulations of surface and bulk properties of Zn, Cd, and ZnCd systems Amirouche, L; Erkoç, Şakir (Wiley, 2004-02-01) Surface and bulk properties of Zn, Cd, and ZnCd systems have been investigated by performing molecular-dynamics simulations using a recently developed empirical many-body potential energy function for these systems, which comprices two- and three-body atomic interactions. Surface reconstruction and multilayer relaxation on clean surfaces, adatom on surface, substitutional atom on surface and bulk materials, and vacancy on surface and bulk materials have been studied extensively. (C) 2004 WILEY-VCH Verlag Gm...
A variational approach for the two-dimensional magnetopolaron Erçelebi, Atila; Saqqa, Bassam H. (IOP Publishing, 1989-12-18) The problem of a two-dimensional magnetopolaron is investigated on the basis of a variational theory consisting of an adiabatic polaronic wavefunction combined with a perturbative correction by which it is possible to interrelate the strong and weak coupling counterparts of the coupled electron-phonon system. It is seen that the theory conveniently reproduces the desirable asymptotic limits in the different regimes of the problem. Furthermore, it is suggested that a satisfying improvement should be achieved...

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.