Energetics and structures of small clusters: Pt(N), N=2-21

Date

2003-02-10

Author

Sebetci, A
Guvenc, ZB

Metadata

Show full item record

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

Item Usage Stats

174
views

0
downloads

The Voter and Chen version of an embedded-atom model, derived by fitting to experimental data of both diatomic molecule and bulk platinum simultaneously, has been applied to study the locally stable structures, energies and growth patterns of small platinum clusters in the size range of N = 2-21. Using molecular dynamics and thermal quenching simulations, the global minima and the other locally stable structures have been distinguished from those stationary structures that correspond to saddle points of the potential energy surface. Ten thousand independent initial configurations generated at high temperatures (about 2600 K) were used to obtain the number of isomers and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been analyzed. Comparisons have been made with the results of previous calculations using electronic structure and empirical potential methods. Although many of the lowest energy structures correspond to icosahedral growth, a number of new structures have been identified for N = 15, 16, 17, 18, 20 and 21. It has been found that the lowest energy structures are not always the most probable isomers for each size.

Subject Keywords

Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics

URI

https://hdl.handle.net/11511/66029

Journal

SURFACE SCIENCE

DOI

https://doi.org/10.1016/s0039-6028(02)02502-5

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Atomic and electronic structure of group-IV adsorbates on the GaAs(001)-(1 x 2) surface Usanmaz, D.; ÇAKMAK, MELEK; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2009-09-01) Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the group-IV adsorbates (C, Si, Ge, Sn, and Pb) on the GaAs(001)-(1 x 2) surface considered in two different models: (i) non-segregated Ga-IV-capped structure and (ii) segregated structure in which the group-IV atoms occupying the second layer while the As atom floats to the surface. The non-segregated structure is energetically more favorable than the se...
An ab initio study of 3-aminopropyltrimethoxysilane molecule on Si(111)-(root 3 x root 3) surface Demirel, G.; Birlik, G.; Cakmak, M.; Caykara, T.; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2007-09-15) The chemisorption and reaction of 3-aminopropyltrimethoxysilane (APTS) molecule on the Si(111)-(root 3 x root 3) surface are investigated by first principles density-functional calculations within the generalized gradient approximation. Before studying the chemisorption of APTS molecule on the surface, we have firstly put three-OH groups on the silicon surface, but considering six different locations for H and O atoms. Upon their relaxations, model 11, which is assumed to be crosswise for initial orientatio...
Electronic and structural properties of armchair SWCNT/TiO2(110)-(1 x 2) system Tayran, C.; ÇAKMAK, MELEK; Elliatioglu, S. (Elsevier BV, 2011-03-01) We have presented structural and electronic properties of single-walled carbon nanotubes (CNTs) with armchair chirality on the reconstructed rutile TiO2(110)-(1 x 2) surface by means of ab initio calculations using density functional theory. For the TiO2 surface reconstruction, we have adopted an added-row model which was experimentally proposed in parallel to STM patterns and theoretically agreed by first principle calculations. In this work, we have studied, as examples, two CNTs with different sizes, (3,...
Dissociation of Ph-3 and AsH3 on Ge(100)(2x1) surface Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2007-06-01) The most stable structures for the dissociation of phosphine and arsine on Ge(100)(2x1) surface have been investigated by relative total energy calculations based on Density Functional Theory. It has been found that the thermodynamically preferred structures in the dissociation path of phosphine and arsine are the same; PH2 and AsH2 products prefer to be on a single Ge dimer bond, but PH and AsH prefer to be between the adjacent Ge dimers. According to the optimization calculations, the dissociation path st...
Effect of low-energy electron irradiation on (Bi, Pb)-2212 superconductors Ogun, SE; Goktas, H; Ozkan, H; Hasanlı, Nızamı (Elsevier BV, 2005-06-22) The effect of low-energy electron irradiation on the properties of the Bi-based superconductors is studied. Two sets of polycrystalline (Bi, Pb)-2212 samples were synthesized by heating the appropriate mixtures of powders at 840 degrees C for 100 h, then quenched or furnace cooled to room temperature. The samples were irradiated by low-energy (1-10 keV), pulsed (20 ns) electron beam up to a dose of 6.2 x 10(15) cm(-2). X- ray diffraction patterns, resistance-temperature behaviours, critical currents, and mi...

Citation Formats

A. Sebetci and Z. Guvenc, “Energetics and structures of small clusters: Pt(N), N=2-21,” SURFACE SCIENCE, pp. 66–84, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/66029.