School Of Basic And Applied Sciences
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Item Photocatalytic properties of anisotropic ?-PtX2 (X = S, Se) and Janus ?-PtSSe monolayers(Royal Society of Chemistry, 2022-09-01T00:00:00) Jamdagni, Pooja; Kumar, Ashok; Srivastava, Sunita; Pandey, Ravindra; Tankeshwar, K.The highly efficient photocatalytic water splitting process to produce clean energy requires novel semiconductor materials to achieve a high solar-to-hydrogen energy conversion efficiency. Herein, the photocatalytic properties of anisotropic ?-PtX2 (X = S, Se) and Janus ?-PtSSe monolayers were investigated based on the density functional theory. The small cleavage energy for ?-PtS2 (0.44 J m?2) and ?-PtSe2 (0.40 J m?2) endorses the possibility of mechanical exfoliation from their respective layered bulk materials. The calculated results revealed that the ?-PtX2 monolayers have an appropriate bandgap (?1.8-2.6 eV) enclosing the water redox potential, light absorption coefficient (?104 cm?1), and exciton binding energy (?0.5-0.7 eV), which facilitates excellent visible-light-driven photocatalytic performance. Remarkably, the inherent structural anisotropy leads to an anisotropic high carrier mobility (up to ?5 � 103 cm2 V?1 S?1), leading to a fast transport of photogenerated carriers. Notably, the required small external potential to realize hydrogen evolution reaction and oxygen evolution reaction processes with an excellent solar-to-hydrogen energy conversion efficiency for ?-PtSe2 (?16%) and ?-PtSSe (?18%) makes them promising candidates for solar water splitting applications. � 2022 The Royal Society of Chemistry.Item Carbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studies(Royal Society of Chemistry, 2021-02-02T00:00:00) Patel, Shivkumar; Srivastav, Amit Kumar; Gupta, Sanjeev K.; Kumar, Umesh; Mahapatra, S.K.; Gajjar, P.N.; Banerjee, I.We investigate the binding interactions of synthesized multi-walled carbon nanotubes (MWCNTs) with SARS-CoV-2 virus. Two essential components of the SARS-CoV-2 structurei.e(spike receptor-binding domain complexed with its receptor ACE2) were used for computational studies. MWCNTs of different morphologies (zigzag, armchair and chiral) were synthesized through a thermal chemical vapour deposition process as a function of pyrolysis temperature. A direct correlation between radius to volume ratio of the synthesized MWCNTs and the binding energies for all three (zigzag, armchair and chiral) conformations were observed in our computational studies. Our result suggests that MWCNTs interact with the active sites of the main protease along with the host angiotensin-converting enzyme2 (ACE2) receptors. Furthermore, it is also observed that MWCNTs have significant binding affinities towards SARS-CoV-2. However, the highest free binding energy of ?87.09 kcal mol?1with were shown by the armchair MWCNTs with SARS-CoV-2 through the simulated molecular dynamic trajectories, which could alter the SARS-CoV-2 structure with higher accuracy. The radial distribution function also confirms the density variation as a function of distance from a reference particle of MWCNTs for the study of interparticle interactions of the MWCNT and SARS-CoV-2. Due to these interesting attributes, such MWCNTs could find potential application in personal protective equipment (PPE) and diagnostic kits. � The Royal Society of Chemistry 2021.Item Growth, characterizations, and the structural elucidation of diethyl-2-(3-oxoiso-1,3-dihydrobenzofuran-1-ylidene)malonate crystalline specimen for dielectric and electronic filters, thermal, optical, mechanical, and biomedical applications using conventional experimental and theoretical practices(Springer, 2021-08-18T00:00:00) Rajkumar, M.; Maalmarugan, J.; Flora, G.; Surendarnath, S.; Christy, S.; Periyathambi, P.; Kumar, Shashank; Patel, R.P.; Lobo, F. Dayana; Singh, Atul Kumar; Vimalan, M.; SenthilKannan, K.The single crystals of diethyl-2-(3-oxoiso-1,3-dihydrobenzofuran-1-ylidene) malonate (D23DYM) were grown successfully and efficiently by the standard slow evaporation method. The lattice cell parameters by XRD analysis also confirmed that the crystal system is Triclinic with the space group of P?. The FTIR spectrum portrays the presence of major and active functional groups in D23DYM. The thermal studies explained the two major weight losses between 107 and 153��C and 153 and 800��C for D23DYM have been observed. It is very clear that the hardness profile of D23DYM increases with increase in load which confirms reverse indentation size effect (RISE), and the work-hardening coefficient 'n' was observed as 2.936. The negative photoconductive nature as the predominant property and the dielectric constant and dielectric loss are perfectly and accurately measured and properly reported. The structural properties by theoretical manner confirm the elucidation as well as the confirmation for XRD data and the computational way of identifying the lattice bond length and bond angles using software. Diabetes mellitus is the commonly occurring disease associated with lifestyle and feeding behavior of D23DYM�organic crystals are tested by the use of molecular docking. The binding affinity values for the standard inhibitor A74DME and investigational compound D23DYM were ? 8.1�kJ/mole and ? 8.3�kJ/mole, respectively, and in future may get proceeded for in vivo animal analysis as well as anti-cancer work as the benzofuran is present in the crystal and is better diabetic- and cancer-opposing agent. � 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.Item Identifying the preferred interaction mode of naringin with gold nanoparticles through experimental, DFT and TDDFT techniques: Insights into their sensing and biological applications(Royal Society of Chemistry, 2016) Singh, Baljinder; Rani, Monika; Singh, Janpreet; Moudgil, Lovika; Sharma, Prateek; Kumar, Sanjeev; Saini, G.S.S.; Tripathi, S.K.; Singh, Gurinder; Kaura, AmanIn this work, the binding behaviour of naringin-a flavonoid with AuNPs is explained by combining experimental and theoretical approaches. We have systematically analysed the effect of temperature and concentration of naringin and gold (Au) in the formation of naringin stabilized Au nanoparticles (N-AuNPs). The interaction of naringin with gold nanoparticles (AuNPs) is investigated by various techniques such as UV-visible spectroscopy, TEM, FT-IR, XRD and gel electrophoresis. These studies indicate that naringin acts as a reducing and stabilizing agent. Further, we have modelled the two side chains of naringin with the functional groups [C10H7O2] and [C6H5O]-, and identified the lowest energy configurations of these groups with AuNPs with the help of density functional theory (DFT). The [C10H7O2]-Au13 has higher binding energy than [C6H5O]--Au13 and it is attributed to delocalized molecular orbitals in [C10H7O2], hence higher charge transfer to the Au13 cluster. On the basis of the resulting structures, we examine the optical properties using time-dependent density functional theory (TDDFT). We observe significant changes in the optical spectra of the representative structures of side chains with the AuNPs. The peak in the spectra of the Vis region of [C10H7O2]-Au13 undergoes a shift towards lower wavelength in comparison to [C6H5O]--Au13. Natural transition orbitals (NTOs) of hole and particle states of the [C10H7O2]-Au13 conjugate system are localized on [C10H7O2] and Au13, respectively, whereas for the [C6H5O]--Au13 both hole and particle states are localized on the Au13 cluster. These N-AuNPs show their applicability as a sensor for detecting aluminium ions (Al3+) in aqueous solution. These NPs are also found to be biocompatible with normal red blood cells and MDAMB-231 breast carcinoma cell lines, as evaluated from hemolysis and cytotoxicity assays. Thus, naringin offers non-toxic and bio friendly N-AuNPs, which are considered to be the best vehicle for drug release and other possible biomedical and sensing applications. ? 2016 The Royal Society of Chemistry.Item Amino acid functionalized zinc oxide nanostructures for cytotoxicity effect and hemolytic behavior: Theoretical and experimental studies(Elsevier Ltd, 2017) Singh, Satvinder; Singh, Baljinder; Sharma, Prateek; Mittal, Anu; Kumar, Sanjeev; Saini, G.S.S.; Tripathi, S.K.; Singh, Gurinder; Kaura, AmanBlending of theoretical and experimental approach, provide an important strategy in designing the nanostructure at a microscopic level and helps in predicting the response of synthesized material towards inhibition of the growth of breast cancer cell. In this work, ab initio calculations using super cell approach are performed for three different amino acids (AAs)-Histidine (His), Arginine (Arg) and Aspartic acid (Asp) coated Zinc oxide (ZnO) nanostructures to explain the growth mechanism of nanoparticles (NPs) of different shapes. Based on the first principles calculations, we reveal that ZnO-AA (Arg and Asp) NPs results in rod like and ZnO-His NPs lead to tablet like configuration. Similar morphologies are fabricated using AAs through synthetic route. The effect of concentration ratio of reactants and pH has been studied. As synthesized samples, are characterized by using Transmission Electron Microscopy (TEM), X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) and UV?Vis spectroscopy techniques. Based on the results, a plausible mechanism of formation of nanostructures has been proposed. The nanostructures with rod like morphology are found to be biocompatible with normal red blood cells and show cytotoxic effect as evaluated from hemolysis and cytotoxicity assays on breast (MCF-7, T47D, MDA-MB-231) & prostate cancer (PC-3) cell lines. ? 2017 Elsevier LtdItem Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study(Elsevier Ltd, 2018) Kapoor, Pooja; Kumar, Arun; Sharma, Munish; Kumar, Jagdish; Kumar, Ashok; Ahluwalia, P. K.We present density functional theory (DFT) based comprehensive study of two-dimensional (2D) alloyed monolayers of noble metals (AgCu, AgPt, AgAu, AuCu, AuPt and CuPt) in hexagonal phase within numerical atomic orbitals and plane wave basis sets methods. The monolayers considered exhibit positive phonon frequencies suggesting them to be dynamically stable. The Pt containing alloyed monolayers have superior structural stability (binding energy and tensile strength) and exhibit metallic and ferromagnetic character amongst all the alloyed monolayers. Interestingly, alloying of Au monolayer with Cu and Ag show semiconducting behavior whereas alloyed AgCu monolayer posseses Dirac-cone like features at high symmetry points. These distinct features in electronic structures of alloyed 2D monolayers have been captured in STM like set up. An anisotropic behavior has been observed in dielectric spectra for all the considered structures. Tunneling characteristics show NDR region for Pt containing alloyed monolayers. The considered alloyed monolayers may potentially be useful as a building blocks for the applications in nano- and opto-electronics. ? 2017 Elsevier B.V.