Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach.
Using density functional theory (DFT) methods, we shed light on the structural, optical, electronic, and nonlinear optical (NLO) properties of three derivatives of 9,12-diiodo-1,2-dicarba-closo-dodecaborane(12) (CHBI). The DFT and time-dependent DFT methods are considered very precise and practical...
| Published in: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 11; pp. 1037 - 1046 |
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| Main Authors: | , , , , , |
| Format: | Article |
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De Gruyter
Nov2018
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=132851101&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 132851101 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Nov2018 vid: 73 iid: 11 pid: 1734 pub: De Gruyter artinfo: ui: 132851101 10.1515/zna-2018-0123 ppf: 1037 ppct: 9 formats: tig: atl: Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach. aug: au: Chaudhry, Aijaz Rasool Muhammad, Shabbir Irfan, Ahmad Al-Sehemi, Abdullah G. Haq, Bakhtiar Ul Hussain, Sajjad affil: Deanship of Scientific Research, University of Bisha, Bisha 61922, P.O. Box 551, Saudi Arabia, Tel.: +966 17 623 8450 Department of Physics, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, 453007, China su: Density functional theory Molecular orbitals Crystal structure Anisotropy Nonlinear optics Molecules sug: subj: Density functional theory Molecular orbitals Crystal structure Anisotropy Nonlinear optics Molecules keyword: Decaboranes Density Functional Theory Electronic Properties NLO Application Semiconductors ab: Using density functional theory (DFT) methods, we shed light on the structural, optical, electronic, and nonlinear optical (NLO) properties of three derivatives of 9,12-diiodo-1,2-dicarba-closo-dodecaborane(12) (CHBI). The DFT and time-dependent DFT methods are considered very precise and practical to optimize the ground and excited state geometries, respectively. A vibrant intramolecular charge transfer from highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs) was observed in all compounds. The geometrical parameters of the experimental crystal structure, i.e. bond lengths/angles, have been successfully reproduced. The HOMO and LUMO energies, as well as their energy gaps (E), were also calculated and compared with each other for all derivatives. The effect of attached groups on electronic, optical, and NLO properties along with detailed structure-property relationship was discussed. For NLO response, the CAM-B3LYP functional along with relatively larger basis set 6-31+G** (for hydrogen, carbon, boron, and oxygen atoms) and LANL2DZ (for iodine atoms) have been used to optimize the compounds at ground states. The calculation of second-order NLO polarizabilities (β) shows that compounds 2 and 3 possess the β amplitudes of 3029 and 4069 a.u., respectively, with CAM-B3LYP method that are reasonably larger than similar prototype molecules. Owing to their unique V-shapes, the nonlinear anisotropy values are found to be 0.63, 0.34, and 0.44 for compounds 1–3, respectively, which show the significant two-dimensional character of these compounds. Thus, the NLO amplitudes as well as the nonlinear anisotropies indicate that the above-entitled compounds are good contenders for optical and NLO applications. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2018 holdings: @attributes: islocal: N |
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