Atomic and electronic properties of spherical silicon clusters

We have investigated the atomic and electronic properties of spherical ideal Si-N clusters (N = 5-417) using the empirical many-body potential energy function consisting of two- and three-body interactions, and by empirical tight-binding calculations, respectively. It has been found that the average interaction energy per atom decreases as the cluster size increases, and it becomes almost constant after the size N greater than or equal to 275. On the other hand, the band gap shows cluster size dependent characteristics; the band gap decreases as the cluster sire increases.


Electronic properties of a large quantum dot at a finite temperature
Gulveren, B; Atav, U; Tomak, Mehmet (Elsevier BV, 2005-09-01)
The physical properties of a two-dimensional parabolic quantum dot composed of large number of interacting electrons are numerically determined by the Thomas Fermi (TF) method at a finite temperature. Analytical solutions are given for zero temperature for comparative purposes. The exact solution of the TF equation is obtained for the non-interacting system at finite temperatures. The effect of the number of particles and temperature on the properties are investigated both for interacting and non-interactin...
Molecular-dynamics simulations of nickel clusters
Erkoç, Şakir; Gunes, B; Gunes, P (2000-07-01)
Structural stability and energetics of nickel clusters, Nih (N = 3 - 459), have been inves tigated by molecular-dynamics simulations, A size-dependent empirical model potential energy function has been used in the simulations. Stable structures of the microclusters with sizes N = 3 - 55 and clusters generated from fee crystal structure with sizes N = 79 - 459 have been determined by molecular-dynamics simulations. It has been found that the fivefold symmetry appears on the surface of the spherical clusters....
Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds
Gencer, Ayşenur; Yılmaz, İnanç; Bayhan, Ülkü; Sürücü, Gökhan (2019-03-01)
The structural, mechanical and lattice dynamical properties of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) have been investigated using the first principles calculations with the generalized gradient approximation (GGA) based on Density Functional Theory (DFT). The obtained negative formation energies of Cr2AB indicate that these compounds are stable and could be synthesized. Some basic physical parameters such as lattice constants, elastic constants, bulk modulus, Shear modulus, Young’s modulus, a...
ILAIWI, KF; Tomak, Mehmet (Wiley, 1991-08-01)
The polarization of a quantum electron confined in square, parabolic, and triangular quantum wells is calculated numerically. The aim of the present calculations is to compare the results for various geometries.
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...
Citation Formats
S. Erkoc and Ş. Katırcıoğlu, “Atomic and electronic properties of spherical silicon clusters,” PHYSICA E, pp. 185–191, 1999, Accessed: 00, 2020. [Online]. Available: