Energetics and structural stability of lanthanum microclusters

Date

1999-12-03

Author

Erkoç, Şakir
Bastug, T
Hirata, M
Tachimori, S

Metadata

Show full item record

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

Item Usage Stats

142
views

0
downloads

The energetics and the structural stability of lanthanum microclusters (La-n) have been investigated by performing relativistic density functional calculations and molecular dynamics (MD) simulations. An empirical potential energy function has been parameterised for a lanthanum element by using the dimer interaction potential energy profile of La-2, which is calculated by relativistic density functional method. Stable structures of the microclusters for n = 3-13 have been determined by MD simulation and electronic structures have been calculated by relativistic density functional method. MD simulations have also been performed for spherical clusters with sizes n = 19-157.

Subject Keywords

Molecules, Approximation, Electron, Slater SCF calculations

URI

https://hdl.handle.net/11511/57106

Journal

CHEMICAL PHYSICS LETTERS

DOI

https://doi.org/10.1016/s0009-2614(99)01154-9

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study Kurban, Mustafa; Erkoç, Şakir (2016-09-01) Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations KURBAN, MUSTAFA; Erkoç, Şakir (Elsevier BV, 2017-04-01) Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT.) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that,...
Structural Properties of Silicon Nanorods Under Strain: Molecular Dynamics Simulations Ozdamar, Burak; Erkoç, Şakir (American Scientific Publishers, 2013-01-01) Structural properties of silicon nanorods generated from low-index plane surfaces (100), (110), and (111) with different cross-sections have been investigated by performing classical molecular dynamics simulations. An atomistic potential function consisting of a combination of two- and three-body interactions has been used to represent the interactions among the atoms. Strain has been applied to the generated Si nanorods along the uniaxial rod direction at two different temperatures; 1 K and 300 K. Si nanor...
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3 KADEROĞLU, ÇAĞIL; SÜRÜCÜ, GÖKHAN; ERKİŞİ, AYTAÇ (2017-10-01) The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, formation energies and phase transition pressures for the five possible phases of this compound have been calculated. Then, the spin-dependent electronic band str...
Thermal stability of Benzorod arrays: Molecular-dynamics simulations Malcıoğlu, Osman Barış (World Scientific Pub Co Pte Lt, 2005-05-01) A set of Benzorod arrays on a graphene substrate has been investigated by performing classical molecular-dynamics simulations. Benzorod is composed of aligned and dehydrogenated benzene rings that are stacked to form a rod-like structure. It has been found that the arrays considered axe thermally stable up to elevated temperatures, with a dependence on length.

Citation Formats

Ş. Erkoç, T. Bastug, M. Hirata, and S. Tachimori, “Energetics and structural stability of lanthanum microclusters,” CHEMICAL PHYSICS LETTERS, pp. 203–209, 1999, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57106.