Molecular-dynamics simulation of the structural stability, energetics, and melting of Cu-n(n=13-135) clusters

Date

1997-08-01

Author

Ozdogan, C
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

106
views

0
downloads

Cluster properties of copper have been investigated using the Molecular-Dynamics MD technique. The structural stability and energetics of spherical Cu, (n = 13 - 135) clusters have been investigated at temperatures T = 1 K and T = 300 K. It has been found that the average interaction energy per atom in the cluster decreases and reaches an asymptotic value as cluster size increases. The melting behaviour of clusters n = 13 and n = 55 have been investigated. It has been found that the melting temperature decreases as cluster size increases, and for clusters with multishell structures melting starts from the outermost shell. In the simulation an emprical potential energy function (PEF) proposed by Erkoc has been used, which contains two-body atomic interactions.

Subject Keywords

Atomic and Molecular Physics, and Optics

URI

https://hdl.handle.net/11511/56442

Journal

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS

DOI

https://doi.org/10.1007/s004600050312

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Understanding the plasmonic properties of dewetting formed Ag nanoparticles for large area solar cell applications Gunendi, M. Can; TANYELİ, Irem; Akguc, Gursoy B.; Bek, Alpan; Turan, Raşit; Gulseren, Oguz (The Optical Society, 2013-07-29) The effects of substrates with technological interest for solar cell industry are examined on the plasmonic properties of Ag nanoparticles fabricated by dewetting technique. Both surface matching (boundary element) and propagator (finite difference time domain) methods are used in numerical simulations to describe plasmonic properties and to interpret experimental data. The uncertainty on the locations of nanoparticles by the substrate in experiment is explained by the simulations of various Ag nanoparticle...
Tunable surface plasmon resonance on an elastomeric substrate Olcum, Selim; Kocabas, Askin; Ertaş, Gülay; Atalar, Abdullah; Aydinli, Atilla (The Optical Society, 2009-05-11) In this study, we demonstrate that periods of metallic gratings on elastomeric substrates can be tuned with external strain and hence are found to control the resonance condition of surface plasmon polaritons. We have excited the plasmon resonance on the elastomeric grating coated with gold and silver. The grating period is increased up to 25% by applying an external mechanical strain. The tunability of the elastomeric substrate provides the opportunity to use such gratings as efficient surface enhanced Ram...
Dispersive optical constants of Tl2InGaSe4 single crystals Qasrawi, A. F.; Hasanlı, Nızamı (IOP Publishing, 2007-09-01) The structural and optical properties of Bridgman method grown Tl2InGaSe4 crystals have been investigated by means of room temperature x-ray diffraction, and transmittance and reflectance spectral analysis, respectively. The x-ray diffraction technique has shown that Tl2InGaSe4 is a single phase crystal of a monoclinic unit cell that exhibits the lattice parameters of a = 0.77244 nm, b = 0.64945 nm, c = 0.92205 nm and beta = 95.03 degrees . The optical data have revealed an indirect allowed transition band ...
Interactions of tamoxifen with distearoyl phosphatidylcholine multilamellar vesicles: FTIR and DSC studies Bilge, Duygu; ŞAHİN, İPEK; KAZANCI, NADİDE; Severcan, Feride (Elsevier BV, 2014-09-15) Interactions of a non-steroidal antiestrogen drug, tamoxifen (TAM), with distearoyl-sn-glycero-3-phosphatidylcholine (DSPC) multilamellar liposomes (MLVs) were investigated as a function of drug concentration (1-15 mol%) by using two noninvasive techniques, namely Fourier transform infrared (FTIR) spectroscopy and differential scanning calorimetry (DSC). FTIR spectroscopy results show that increasing TAM concentrations (except 1 mol%) increased the wavenumbers of the CH2 stretching modes, implying an disord...
Electronic, mechanical and lattice dynamical properties of YXB4 (X = Cr, Mn, Fe, and Co) compounds CANDAN, ABDULLAH; SÜRÜCÜ, GÖKHAN; Gencer, Ayşenur (IOP Publishing, 2019-12-01) In this study, the physical such as structural, electronic, anisotropic elastic and lattice dynamic properties of YXB4 (X = Cr, Mn, Fe and Co) compounds have been investigated. The electronic properties including band structure and corresponding partial density of states for YXB4 have been calculated. YFeB4 and YCoB4 compounds are found to have metallic behavior while YCrB4 and YMnB4 have semiconductor behavior. Also, the compounds are found to be as non-magnetic materials. The calculated elastic constants ...

Citation Formats

C. Ozdogan and Ş. Erkoç, “Molecular-dynamics simulation of the structural stability, energetics, and melting of Cu-n(n=13-135) clusters,” ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, pp. 205–209, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56442.