Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study

Cachaneski-Lopes, João P.; Batagin‐Neto, Augusto

doi:10.1007/s40097-021-00408-7

Cited by 7 publications

(2 citation statements)

References 90 publications

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“…Work function (Φ) is another essential parameter that must be considered during the development of a drug sensing device. Mollania et al, 53 Mirhaji et al, 54 and Cachaneski-Lopes and Batagin-Neto 55 defined work function as the least amount of energy that is usually needed to remove the weakest bound electron from the Fermi energy level in a solid surface to a vacuum point. It gives an insight into the sensitivity and reactivity of the doped boron nitride (B 12 N 12 ) toward the carboplatin drugs.…”

Section: Resultsmentioning

confidence: 99%

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

et al. 2023

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Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, and Zn metals as a biosensor material were carried out for the adsorption of carboplatin by applying the density functional theory computation at the B3LYP-GD3BJ/def2svp level of theory. All the optimized structures, as well as the calculations as regards the studied objective including electronic properties, geometry optimization parameters, adsorption energy studies, natural bond orbital analysis, topology studies, sensor mechanistic parameters, and thermodynamic properties (ΔG and ΔH), were investigated herein. As a result, the noticeable change in the energy gap of the studied surfaces when interacting with carboplatin accounted for the surfaces’ reactivity, stability, conductivity, work function, and overall adsorption ability, implying that the studied decorated surfaces are good sensor materials for sensing carboplatin. Furthermore, the negative adsorption energies obtained for interacting surfaces decorated with Cu, Ni, Os, and Zn suggest that the surface has a superior ability to sense carboplatin as chemisorption was seen. Substantially, the geometric short adsorption bond length after adsorption, thermodynamically spontaneous reactions, and acceptable sensor mechanism results demonstrate that the investigated surfaces have strong sensing characteristics for sensing carboplatin.

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Section: Resultsmentioning

confidence: 99%

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

et al. 2023

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“…Figure 14 and Figure 15 show the influence of the structural deformation of PPV and PT (commonly used in BHJ-OSCs) on V OC , Δ E HH , and Δ E LL , considering the frontier levels of typical electron acceptors, C 60 and PCBM, computed at the same level of theory [ 121 ]. The dotted line indicates the limits for which the parameters Δ E HH and Δ E LL are lower than the typical exciton binding energies of the polymeric donors.…”

Section: Resultsmentioning

confidence: 99%

Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study

Cachaneski-Lopes

Batagin‐Neto

2022

Polymers

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The development of polymers for optoelectronic applications is an important research area; however, a deeper understanding of the effects induced by mechanical deformations on their intrinsic properties is needed to expand their applicability and improve their durability. Despite the number of recent studies on the mechanochemistry of organic materials, the basic knowledge and applicability of such concepts in these materials are far from those for their inorganic counterparts. To bring light to this, here we employ molecular modeling techniques to evaluate the effects of mechanical deformations on the structural, optoelectronic, and reactivity properties of traditional semiconducting polymers, such as polyaniline (PANI), polythiophene (PT), poly (p-phenylene vinylene) (PPV), and polypyrrole (PPy). For this purpose, density functional theory (DFT)-based calculations were conducted for the distinct systems at varied stretching levels in order to identify the influence of structural deformations on the electronic structure of the systems. In general, it is noticed that the elongation process leads to an increase in electronic gaps, hypsochromic effects in the optical absorption spectrum, and small changes in local reactivities. Such changes can influence the performance of polymer-based devices, allowing us to establish significant structure deformation response relationships.

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A DFT bottom-up approach on non-fullerene acceptors: what makes highly efficient acceptors

Freitas,

Alves,

Paschoal

et al. 2024

J Mater Sci

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Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study

Cited by 7 publications

References 90 publications

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study

A DFT bottom-up approach on non-fullerene acceptors: what makes highly efficient acceptors

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Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study

Cited by 7 publications

References 90 publications

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study

A DFT bottom-up approach on non-fullerene acceptors: what makes highly efficient acceptors

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Product

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin