Dipole Polarizability of C28and its Counterparts Nb4B18and Ta4B18. Insights from a Density Functional Theory (DFT) Endeavour Article Swipe
Demetrios Xenides
,
Panaghiotis Karamanis
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1088/1742-6596/2090/1/012172
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1088/1742-6596/2090/1/012172
We report on a preliminary investigation of the non linear optical (NLO) properties and in particular dipole polarizability. The target species are two perfect tetrahedral nanoclusters Nb 4 B 18 and Ta 4 B 18 , along with their nanofullerene counterpart that is C 28 . Our study based on density functionals (DFs) that have gained popularity among the scientific community. In addition we performed Hartree-Fock calculations known for not including dynamic electron correlation. The DF obtained values are characterized by some dispersion, with maximal differences to be around 5 %, in all three cases. Given that the DFT introduces a fuzzy percentage of electron correlation sets the observed convergence of HF values to DFT ones is at least surprising. Furthermore, it should be said that though the values can be characterized as accurate their reliability should not be taken for granted. Last, we note the smooth convergence of LC-BLYP, LC-BP86, LC-BPW91 to LC-whPBE.
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- en
- Landing Page
- https://doi.org/10.1088/1742-6596/2090/1/012172
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Dipole Polarizability of C28and its Counterparts Nb4B18and Ta4B18. Insights from a Density Functional Theory (DFT) EndeavourWork title
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articleOpenAlex work type
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enPrimary language
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2021Year of publication
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Demetrios Xenides, Panaghiotis KaramanisList of authors in order
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https://doi.org/10.1088/1742-6596/2090/1/012172Publisher landing page
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Polarizability, Nanoclusters, Dipole, Density functional theory, Electron, Electronic correlation, Convergence (economics), Tetrahedron, Physics, Atomic physics, Mathematics, Chemistry, Quantum mechanics, Materials science, Crystallography, Nanotechnology, Molecule, Economics, Economic growthTop concepts (fields/topics) attached by OpenAlex
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| referenced_works | https://openalex.org/W655715115, https://openalex.org/W6638034224, https://openalex.org/W2979795026, https://openalex.org/W1982356449, https://openalex.org/W2011079470, https://openalex.org/W2086957099, https://openalex.org/W2143981217, https://openalex.org/W6656295068, https://openalex.org/W2030687437, https://openalex.org/W3206606417, https://openalex.org/W1998866028, https://openalex.org/W2117894566, https://openalex.org/W1981368803, https://openalex.org/W1990270507, https://openalex.org/W2062852634, https://openalex.org/W1968241508, https://openalex.org/W2046270983, https://openalex.org/W1997012750, https://openalex.org/W2016351523, https://openalex.org/W2171445884, https://openalex.org/W2150697053, https://openalex.org/W2012129602, https://openalex.org/W2044591029, https://openalex.org/W2112850441, https://openalex.org/W2088902741, https://openalex.org/W2093732472, https://openalex.org/W2023271753, https://openalex.org/W1769263779 |
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