Predicting the new carbon nanocages, fullerynes: a DFT study

In this paper, we introduce new features of silicon in fullerane structures. Silicon, when placed in a fullerane structure, increases its electron affinity and electrophilicity index, compared to placement in a diamondoids structure. These nanoparticles can be used to make optical sensors to detect viral environments. In this work, we theoretically examine the changes in the UV-Visible spectrum of sila-fulleranes by interacting with viral spikes. As a result, we find out how the color of silicon nanoparticles changes when they interact with viruses. We apply N- and O-Links for viral glycoprotein structures, and Si20H20 silicon dodecahedrane, respectively. Our computational method to obtain optimal structures and their energy in the ground and excited states, is density functional theory (DFT). Besides, to get the UV-Visible spectrum, time-dependent density functional theory (TD-DFT) approach has been used. Our results show that the color of sila-dodecahedrane is white, and turns green in the face of viral spikes. We can use the optical sensitivity of silicon nanoparticles, especially to identify environments infected with the novel coronavirus.

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“…6. Regarding electrophilicity, the difference between the type of structures is clearly visible [48,49].…”

Section: Resultsmentioning

confidence: 99%

Optical Response of Sila-Fulleranes in Interaction With Glycoproteins for Environmental Monitoring

2021

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“…We applied PBE and hybrid B3LYP functionals and imported atomic orbitals using the LANL2DZ basis set to find the geometrical orientation and electronic properties of the N-Link and O-Link glycoprotein molecules near CNRs [43][44]. The UV-Vis spectra were calculated in the TD-DFT framework.…”

Section: -3 Calculation Methods Of Carbon Nanoringsmentioning

confidence: 99%

Biosensors based on carbon nanotubes and carbon nano-rings: A DFT study

Monavari

Marsusi

Memarian

et al. 2022

Preprint

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We investigate the effect of glycoproteins on the optical properties of carbon nanotubes (CNTs) and carbon nanorings (CRNs), using density functional theory (DFT). Long rang correlation interactions are added by introducing van der Waals interaction. Our results show that the electronic and optical properties of both these materials are influenced by glycoprotein, which depends on their chirality and size. DFT can be used to predict the desired chirality and size of these nanomaterials. According to our outcomes, the predicted CNTs and CRNs may be chosen as the best sensitive and suitable candidates to use as bio-sensor materials.

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“…Several features of the structure were revealed, in particular, the elastic modulus in the range of 50÷62 GPa, optical bandgap 1.5–1.6 eV, suitability for use as UV collectors for photon energies <5.5 V. Another stable structure, qTPC 60 , was found to not form monolayers as qHPC 60 and exhibit different structural and electronic properties. Also, pseudo‐fullerenes (fullerynes C 4 n H n ) containing triple bonds with sp hybridization were predicted by DFT‐studies [67] …”

Section: Carbon Nanotubes Fullerenes and Their Hybridsmentioning

confidence: 99%

Density Function Theory Predicted Carbon Allotropes: Recent Developments

et al. 2023

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The most recent data on experimentally undiscovered carbon allotropes, predicted by the Density Function Theory (DFT), are reviewed. Classic carbon allotropes, graphenes, carbon nanotubes, fullerenes and their hybrids are being studied using DFT and related methods, resulting a host of potentially existing forms based on 5‐, 6‐, 7‐member cycles and their distinct combinations. Also known are cyclocarbons and large carbon clusters, nanobelts and nanoribbons, liquid, metallic, semiconductive and superhard carbons, which could exist under high or low pressures. These carbon allotropes can contain C atoms in the same hybridization state or be as their mixture, for example sp2+sp3. For several carbon allotropes, possible synthesis methods, properties and applications are proposed.

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Predicting the new carbon nanocages, fullerynes: a DFT study

Cited by 15 publications

References 52 publications

Optical Response of Sila-Fulleranes in Interaction With Glycoproteins for Environmental Monitoring

Optical Response of Sila-Fulleranes in Interaction With Glycoproteins for Environmental Monitoring

Biosensors based on carbon nanotubes and carbon nano-rings: A DFT study

Density Function Theory Predicted Carbon Allotropes: Recent Developments

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