MOLECULAR-DYNAMICS SIMULATION OF GOLD MICROCLUSTERS

Date

1988-06-17

Author

ERKOC, S
Katırcıoğlu, Şenay

Metadata

Show full item record

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

Item Usage Stats

199
views

0
downloads

We have investigated the energetics and the structural stability of gold microclusters containing 3–7 atoms. Molecular-dynamics techniques are employed in the simulation. The potential energy function used in the calculations includes two- and three-body interactions which are represented by Lennard-Jones- and Axilrod-Teller-type functions, respectively.

Subject Keywords

Physical and Theoretical Chemistry, General Physics and Astronomy

URI

https://hdl.handle.net/11511/34716

Journal

CHEMICAL PHYSICS LETTERS

DOI

https://doi.org/10.1016/0009-2614(88)85011-5

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Katırcıoğlu, Şenay (Elsevier BV, 1991-08-09) The structural stability and energetics of As, Sb and Bi microclusters having 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk structural stability exactly. It has been found that the most stable structures of As3, Sb3 and Sb4 microclusters are in linear form with D-infinity-h symmetry, Bi7 is in hexagonal pyramid form with ...
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations Wade, Abdou-Ciss; Lizzit, Silvano; Petaccia, Luca; Goldoni, Andrea; Diop, Djibril; Toffoli, Hande; Fabris, Stefano; Baroni, Stefano (AIP Publishing, 2010-06-01) The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the me...
Titanium coverage on a single-wall carbon nanotube: molecular dynamics simulations Oymak, H; Erkoc, F (Elsevier BV, 2004-05-10) The minimum energy structures of Ti covered (8,0) single-wall carbon nanotube (SWNT) have been investigated theoretically. Using available experimental data and the results of density functional theory calculations, we first parametrized a reliable empirical many-body potential energy function (PEF) for the CTi binary system. The PEF used in the calculations includes two- and three-body atomic interactions. Then performing molecular dynamics simulations at 1 and 300 K, we obtained the minimum-energy configu...
MOLECULAR-DYNAMICS SIMULATION OF GALLIUM MICROCLUSTERS Katırcıoğlu, Şenay (1989-03-01) We have investigated the energetics and the structural stability of gallium microclusters including 3–7 atoms. A molecular-dynamics technique is employed in the simulation. The potential energy function used in the calculations includes two- and three-body interactions which are represented by Lennard-Jones and Axilrod-Teller type functions, respectively. It was found that the planar configurations are energetically more favorable for all the clusters studied.
Empirical many-body potential energy function for silver and gold: Application to microclusters Erkoc, Sevilay (Elsevier BV, 1990-9) A recently developed empirical many-body potential energy function (PEF) has been modified and parametrized for the elements silver and gold. The PEF comprises two- and three-body atomic interactions, which satisfy both the bulk cohesive energy per atom and the bulk stability exactly, and give the bulk modulus reasonably well. The structural stability and energetics of microclusters of these elements containing three to seven atoms have been investigated. It has been found that the triangular form of trimer...

Citation Formats

S. ERKOC and Ş. Katırcıoğlu, “MOLECULAR-DYNAMICS SIMULATION OF GOLD MICROCLUSTERS,” CHEMICAL PHYSICS LETTERS, pp. 476–478, 1988, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/34716.