STRUCTURAL STABILITY AND ENERGETICS OF FCC METAL MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION

Date

1990-09-01

Author

Erkoç, Şakir

Metadata

Show full item record

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

Item Usage Stats

213
views

0
downloads

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.

Subject Keywords

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/50474

Journal

PHYSICA STATUS SOLIDI B-BASIC RESEARCH

DOI

https://doi.org/10.1002/pssb.2221610120

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Stability analysis of graphene nanoribbons by molecular dynamics simulations Dugan, N.; Erkoç, Şakir (Wiley, 2008-04-01) In this work, stability of graphene nanoribbons are investigated using molecular dynamics. Simulations include heating armchair and zigzag-edged nanoribbons of widths varying between one and nine hexagonal rings until the bonds between carbon atoms start to break. Breaking temperatures and binding energies per atom for different widths are presented for both armchair and zigzag-edged cases. A nontrivial relation between stability and width is observed and discussed.
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...
EMPIRICAL TIGHT-BINDING TOTAL ELECTRONIC-ENERGY CALCULATION FOR SINH2M (N = 1 TO 6, M = 1 TO 3) CLUSTERS Katırcıoğlu, Şenay (Wiley, 1993-06-01) The stable structures of SinH2m (n = 1 to 6, m = 1 to 3) clusters are investigated by the total electronic energy calculation using an empirical tight-binding (ETB) method. It seems that bridged H-bond models are also possible for small Si(n)H(m) clusters.
Photoelectronic, optical and electrical properties of TlInS2 single crystals Qasrawi, AF; Hasanlı, Nızamı (Wiley, 2003-09-01) To specify the donor energy levels in TlInS2 single crystals, the dark electrical resistivity, photoconductivity and Hall measurements were carried out in the temperature range of 100-400 K, 110-350 K and 170-400 K, respectively. The Hall measurements revealed that the crystals exhibit an anomalous behavior of Hall voltage by changing sign (from p-type to n-type conductivity) at 315 K. By means of the temperature dependence of dark electrical resistivity, Hall coefficient and photocurrent measurements the d...
Optoelectronic and electrical properties of TlGaS2 single crystal Qasrawi, AF; Hasanlı, Nızamı (Wiley, 2005-10-01) The optoelectronic and electrical properties of TIGaS2 single crystals have been investigated by means of room temperature transmittance and reflectance spectral analysis, Hall coefficient, dark electrical resistivity and photocurrent measurements in the temperature range of 200-350 K. The optical data have revealed an indirect and direct allowed transition band gaps of 2.45 and 2.51 eV, an oscillator and dispersion energy of 5.04 and 26.45 eV, respectively, a static dielectric constant of 6.25 and static r...

Citation Formats

Ş. Erkoç, “STRUCTURAL STABILITY AND ENERGETICS OF FCC METAL MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION,” PHYSICA STATUS SOLIDI B-BASIC RESEARCH, pp. 211–216, 1990, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/50474.