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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study.
Bayach, Imene; Ahsin, Atazaz; Majid, Safi Ullah; Rashid, Umer; Sheikh, Nadeem S; Ayub, Khurshid.
Afiliação
  • Bayach I; Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia.
  • Ahsin A; Department of Chemistry, Abbottabad Campus, COMSATS University Islamabad, Abbottabad 22060, KPK, Pakistan.
  • Majid SU; Department of Chemistry, Abbottabad Campus, COMSATS University Islamabad, Abbottabad 22060, KPK, Pakistan.
  • Rashid U; Department of Chemistry, Abbottabad Campus, COMSATS University Islamabad, Abbottabad 22060, KPK, Pakistan.
  • Sheikh NS; Chemical Sciences, Faculty of Science, University Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei.
  • Ayub K; Department of Chemistry, Abbottabad Campus, COMSATS University Islamabad, Abbottabad 22060, KPK, Pakistan.
Molecules ; 28(4)2023 Feb 15.
Article em En | MEDLINE | ID: mdl-36838816
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 (EH-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 × 103 and 5.55 × 106 au, respectively. The ßo 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 (ßHRS) value (1.62 × 104) is calculated for the C3 cluster, where octupolar contribution to ßHRS is 92%. The dynamic first hyperpolarizability ß(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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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Carbono / Eletrônica Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Arábia Saudita

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Carbono / Eletrônica Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Arábia Saudita