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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study

Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from −162.4 to −160.0 kcal mol(−1)) indicate excellent thermodynamic stabil...

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Autores principales: Bayach, Imene, Ahsin, Atazaz, Majid, Safi Ullah, Rashid, Umer, Sheikh, Nadeem S., Ayub, Khurshid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9965956/
https://www.ncbi.nlm.nih.gov/pubmed/36838816
http://dx.doi.org/10.3390/molecules28041827
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author Bayach, Imene
Ahsin, Atazaz
Majid, Safi Ullah
Rashid, Umer
Sheikh, Nadeem S.
Ayub, Khurshid
author_facet Bayach, Imene
Ahsin, Atazaz
Majid, Safi Ullah
Rashid, Umer
Sheikh, Nadeem S.
Ayub, Khurshid
author_sort Bayach, Imene
collection PubMed
description Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from −162.4 to −160.0 kcal mol(−1)) indicate excellent thermodynamic stabilities of these polynuclear clusters. The frontier molecular orbital (FMOs) analysis indicates excess electron nature of the clusters with low ionization potential, suggesting that they are alkali-like. The decreased energy gaps (E(H-L)) with increased alkali metals size revael the improved electrical conductivity (σ). The total density of state (TDOS) study reveals the alkali metals’ size-dependent electronic and conductive properties. The significant first and second hyperpolarizabilities are observed up to 5.78 × 10(3) and 5.55 × 10(6) au, respectively. The β(o) response shows dependence on the size of alkali metals. Furthermore, the absorption study shows transparency of these clusters in the deep-UV, and absorptions are observed at longer wavelengths (redshifted). The optical gaps from TD-DFT are considerably smaller than those of HOMO-LUMO gaps. The significant scattering hyperpolarizability (β(HRS)) value (1.62 × 10(4)) is calculated for the C3 cluster, where octupolar contribution to β(HRS) is 92%. The dynamic first hyperpolarizability β(ω) is more pronounced for the EOPE effect at 532 nm, whereas SHG has notable values for second hyperpolarizability γ(ω).
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spelling pubmed-99659562023-02-26 Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study Bayach, Imene Ahsin, Atazaz Majid, Safi Ullah Rashid, Umer Sheikh, Nadeem S. Ayub, Khurshid Molecules Article Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from −162.4 to −160.0 kcal mol(−1)) indicate excellent thermodynamic stabilities of these polynuclear clusters. The frontier molecular orbital (FMOs) analysis indicates excess electron nature of the clusters with low ionization potential, suggesting that they are alkali-like. The decreased energy gaps (E(H-L)) with increased alkali metals size revael the improved electrical conductivity (σ). The total density of state (TDOS) study reveals the alkali metals’ size-dependent electronic and conductive properties. The significant first and second hyperpolarizabilities are observed up to 5.78 × 10(3) and 5.55 × 10(6) au, respectively. The β(o) response shows dependence on the size of alkali metals. Furthermore, the absorption study shows transparency of these clusters in the deep-UV, and absorptions are observed at longer wavelengths (redshifted). The optical gaps from TD-DFT are considerably smaller than those of HOMO-LUMO gaps. The significant scattering hyperpolarizability (β(HRS)) value (1.62 × 10(4)) is calculated for the C3 cluster, where octupolar contribution to β(HRS) is 92%. The dynamic first hyperpolarizability β(ω) is more pronounced for the EOPE effect at 532 nm, whereas SHG has notable values for second hyperpolarizability γ(ω). MDPI 2023-02-15 /pmc/articles/PMC9965956/ /pubmed/36838816 http://dx.doi.org/10.3390/molecules28041827 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Bayach, Imene
Ahsin, Atazaz
Majid, Safi Ullah
Rashid, Umer
Sheikh, Nadeem S.
Ayub, Khurshid
Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study
title Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study
title_full Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study
title_fullStr Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study
title_full_unstemmed Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study
title_short Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study
title_sort geometric, electronic, and optoelectronic properties of carbon-based polynuclear c(3)o[c(cn)(2)](2)m(3) (where m = li, na, and k) clusters: a dft study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9965956/
https://www.ncbi.nlm.nih.gov/pubmed/36838816
http://dx.doi.org/10.3390/molecules28041827
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