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Dipole Polarizability of C 28 and its Counterparts Nb 4 B 18 and Ta 4 B 18 . Insights from a Density Functional Theory (DFT) Endeavour

Abstract : 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 Nb4B18 and Ta4B18, along with their nanofullerene counterpart that is C28. 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-ωhPBE.
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https://hal-univ-pau.archives-ouvertes.fr/hal-03452811
Contributor : Panaghiotis Karamanis Connect in order to contact the contributor
Submitted on : Saturday, November 27, 2021 - 3:14:33 PM
Last modification on : Tuesday, January 4, 2022 - 5:57:31 AM

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Demetrios Xenides, Panaghiotis Karamanis. Dipole Polarizability of C 28 and its Counterparts Nb 4 B 18 and Ta 4 B 18 . Insights from a Density Functional Theory (DFT) Endeavour. Conference: 10th International Conference on Mathematical Modeling in Physical Sciences, IC-MSQUARE, Sep 2021, Tinos Island, Greece. ⟨hal-03452811⟩

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