Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
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
213
views
0
downloads
Cite This
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
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
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.