Electronic and Spectral Properties of (PMMA-C102) by Using DFT

Talib, Zahraa Abbas; Najeeb, Hussein Neama

doi:10.1088/1742-6596/1818/1/012207

Cited by 2 publications

(1 citation statement)

References 14 publications

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“…)= { 0, 0, 1 ; 5, 0, 0 ; 10, 0, 0 ; ( ) ( ) ( ) 15, 0, 0, ; 0, 5, 0 , 0, 10, 0 ; ( ) ( ) ( ) 0, 15, 0, ; The |HOMO-LUMO| energy gap (E gap ) is an electronic parameter that represents the difference between the energy of the LUMO and HOMO molecular orbitals. It is given by the following equation (3) [54].…”

Section: Methodology and Theoretical Equationmentioning

confidence: 99%

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

et al. 2023

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The density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6-31+G(d) were used to systematically evaluate the reactivity, electronic, linear and non-linear optical (NLO) properties of the titanium dioxide, boron and nitrogen-doping C45H15-like carbon nanocone. Due to this doping, the |HOMO-LUMO| energy gap of the initial carbon nanocone (CO) has narrowed considerably and some values of the |HOMO-LUMO| gap energy of the derivatives formed are lower than 1 eV. This result shows that some of the derivatives may be used as suitable semiconductor materials and others as highly demanded-superconducting materials in the electronics industry. In addition, all these studied derivatives showed a red-shifted absorption maximum, however only the obtained derivative by substituting both five carbon atoms with five nitrogen atoms and ten carbon atoms with ten boron atoms (N5B10) exhibits the highest absorption capacity in the visible range, implying that the latter could be a promising candidate in photovoltaic devices. Finally, the first-order hyperpolarizability values of all the formed derivatives are largely superior to that of the pure carbon nanocone (CO) and also to that of the reference compound para-nitroaniline (p-NA), which leads us to say that these formed derivatives may be suitable candidates for NLO applications. Also, according to our investigations, the boron and nitrogen atom arrangements established within our studied carbon nanocone predict exothermic reactions in contrast to the data collected in the literature that predict endothermic reactions. Furthermore, with respect to dopant enhancements to our studied carbon nanocone, it should be noted that the simultaneous manipulation of the boron and nitrogen heteroatoms with a higher probability of boron presence than nitrogen offers new opportunities to improve the overall C5n2H5n carbon nanocone properties with n ≥ 3.

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Section: Methodology and Theoretical Equationmentioning

confidence: 99%

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

et al. 2023

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Synthesis of asymmetric cationic zinc porphyrin photosensitizer containing thiophene group for photodynamic therapy in vitro and theoretical calculation of DFT

Zhang,

Li,

Wang

et al. 2024

Journal of Molecular Structure

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Electronic and Spectral Properties of (PMMA-C102) by Using DFT

Cited by 2 publications

References 14 publications

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Synthesis of asymmetric cationic zinc porphyrin photosensitizer containing thiophene group for photodynamic therapy in vitro and theoretical calculation of DFT

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Electronic and Spectral Properties of (PMMA-C102) by Using DFT

Cited by 2 publications

References 14 publications

Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Synthesis of asymmetric cationic zinc porphyrin photosensitizer containing thiophene group for photodynamic therapy in vitro and theoretical calculation of DFT

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Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study