A density functional theory study on the structures and energetics of CdmTen clusters (m + n <= 6)

Date

2009-06-01

Author

Pekoz, Rengin
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

163
views

0
downloads

Density functional method has been used to study the structural features and energetics of CdmTen clusters (m + n <= 6). The results presented include the geometric structures, binding energies, Mulliken charges on atoms, vibrational frequencies and the corresponding non-zero infrared intensities, HOMO-LUMO energies and the frontier molecular orbital energy gaps, the most possible dissociation channels and their corresponding energies of the clusters.

Subject Keywords

General Physics and Astronomy, General Materials Science, General Computer Science, Mechanics of Materials, General Chemistry, Computational Mathematics

URI

https://hdl.handle.net/11511/56964

Journal

COMPUTATIONAL MATERIALS SCIENCE

DOI

https://doi.org/10.1016/j.commatsci.2008.12.019

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Analyzing Fe-Zn system using molecular dynamics, evolutionary neural nets and multi-objective genetic algorithms Bhattacharya, Baidurya; Kumar, G. R. Dinesh; Agarwal, Akash; Erkoç, Şakir; Singh, Arunima; Chakraborti, Nirupam (Elsevier BV, 2009-10-01) Failure behavior of Zn coated Fe is simulated through molecular dynamics (MD) and the energy absorbed at the onset of failure along with the corresponding strain of the Zn lattice are computed for different levels of applied shear rate. temperature and thickness. Data-driven models are constructed by feeding the MD results to an evolutionary neural network. The outputs of these neural networks are utilized to carry out a multi-objective optimization through genetic algorithms, where the best possible tradeo...
A gauge model of amorphous solids containing defects Dereli, Tekin; Vercin, Abdullah (Informa UK Limited, 1987-11) A gauge model of amorphous solids is formulated as a theory of connection in the orthonormal-frame bundle over the body manifold with the structure group SO(3). The construction of free-energy integrals and the properties of maximally symmetric configurations are discussed.
AN EXPERIMENTAL INVESTIGATION OF POLYVINYL-CHLORIDE) EMULSION POLYMERIZATION - EFFECT OF INITIATOR AND EMULSIFIER CONCENTRATIONS ON POLYMERIZATION KINETICS AND PRODUCT PARTICLE-SIZE Karakaş, Gürkan (Wiley, 1989-01-01) Effects of concentration changes in initiator species Na2SO3, (NH4)2S2O8 and CuSO4, and emulsifier, ammonium stearate, on poly(vinyl chloride) (PVC) emulsion polymerization kinetics and on product particle size were experimentally investigated. It was observed that to obtain industrially significant rates and overall conversions, not only an optimum concentration ratio of Na2SO3/(NH4)2S2O8/CuSO 4 must be used, but also the concentrations of these species must be above certain limits. Increasing the concentr...
A Numerical Study of a Modular Sparse Grad-Div Stabilization Method for Boussinesq Equations Demir, Medine; Kaya Merdan, Songül (2019-10-10) This study presents a modular sparse grad-div stabilization method for solving the Boussinesq equations. Unlike the usual grad-div stabilization which produces fully coupled block matrices, the proposed stabilization method produces block upper triangular matrices. Thus, the proposed method is more attractive in terms of both its computational cost and solution accuracy. We provide unconditional stability results for velocity and temperature. Two numerical experiments are performed to demonstrate the effici...
Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters Dugan, Nazim; Erkoç, Şakir (Elsevier BV, 2011-08-01) A suitable Stillinger-Weber (SW) potential energy function parameter set is developed for finite boron structures by genetic algorithm and trial error techniques. Boron structure geometries in 7-24 atoms range, calculated by ab initio methods, are taken as the fitting criteria in the parameter set development. This parameter set is used together with another SW parameter set developed for carbon-carbon interactions in order to investigate boron carbide nanoparticles in the form of BxCx where 8 <= x <= 14. I...

Citation Formats

R. Pekoz and Ş. Erkoç, “A density functional theory study on the structures and energetics of CdmTen clusters (m + n <= 6),” COMPUTATIONAL MATERIALS SCIENCE, pp. 912–920, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56964.