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Publications (23)
Electronic and nonlinear optical properties of endohedral 3d transition metals (TMs) doped on B12N12 and B12P12 nanocages (TM@X12Y12) are studied. The spin-polarized calculations are carried out considering the four lowest possible spins in all TM@X12Y12 complexes. For understanding the interaction between transition metals and nanocages, Zero-poin...
Herein, based on density functional theory (DFT) simulations, the static and dynamic hyperpolarizabilities of the superalkalides based on Janus molecules have been explored. The designed superalkalides M2F(F)-DDFP-M2F(H) contain Janus based Dodecafluorophenylene (DDFP) molecule doped with superalkalis on both sides acting as both electron acceptors...
Ab initio calculations were performed to determine the sensing behavior of g-C3N4 and Li metal-doped g-C3N4 (Li/g-C3N4) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory wa...
The geometric, electronic and nonlinear optical properties of neutral and polaron based oligofurans are studied comparatively. We have reported the role of polaron to trigger the nonlinear optical response of oligofurans (nFu). The polaron based oligomers show excellent opto-electronic properties. The effect of polaron on nFu* chains is measured by...
The detection of toxic molecules has gained imperial attention to protect living organisms and their environment. The broadly explored sensor behaviour of triazine-based C3N4 reveals their ultra-high sensitivity towards numerous toxic molecules e.g., chemical welfare agents. However, another potential analogue of C3N4 composed of heptazine exhibits...
Quantum calculations were used to study UV-vis absorption properties and nonlinear optical characteristics of a variety of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches. The absorption properties are substantially based on the position and nature of the substituent. In general, electron-donating groups cause red shifts comp...
Enantiomers have the same physical properties but different chemical properties due to the difference in the orientation of groups in space and thus Chiral discrimination is quite necessary, as an enantiomer of drug can have lethal effects. In this study, we used the CC2 cage for chiral discrimination of amino acids using density functional theory....
In this study, oxygenated triarylmethyl (oxTAM) is investigated by DFT calculations as a drug carrier framework for Nitrosourea (NU) and Fluorouracil (FU) drugs. Based on the adsorption analysis i.e., energies and distances between interacting atoms, it is found that oxTAM exhibits excellent carrier abilities for the delivery of FU (-1.53 eV & 2.00...
Despite the numerous publications describing the photocatalytic and electronic properties of heptazine-based C3N4, the systematic study on the sensing behavior of pure heptazine-C3N4 toward harmful chemical warfare agents (CWAs) is still lacking. Herein, we performed DFT calculations to investigate the adsorption behavior of C3N4 toward various har...
In this study, for the first time, static and dynamic NLO response of pure and superhalogen doped aromatic heterocyclic monomers has been investigated by using density functional theory (DFT) calculations. The thermal, electronic, linear, and nonlinear optical properties are computed at the ωB97XD/6-31 + G(d,p) method. The thermodynamic stabilities...
The density functional theory (DFT) simulations were performed to understand the sensing behavior of heptazine-based graphitic (h-g-C3N4) quantum dot towards hydrazine (Hyd), dimethylhydrazine (DHy) and phenylhydrazine (PHy). The interaction energies illustrated that the high stability of the reported complexes was due to the presence of dominant d...
Keeping in mind the desirability of novel two-dimensional materials with an ultra-high nonlinear optical (NLO) response for the fabrication of optoelectronic devices, we have investigated nine complexes by doping superalkalis (M2X; M = Li, Na, K and X = F, Cl, Br) onto the novel aminated graphdiyne (NH2-GDY) quantum dots. The geometric, electronic...
The density functional theory (DFT) simulations are performed to study the sensitivity and selectivity of a novel (star shape) boron nitride two-dimensional covalent organic framework (B6N6) towards adsorption of toxic nitroaniline isomers. The binding energies of nitroaniline isomers onto the B6N6 material have been evaluated with hybrid B3LYP fun...
The sensing affinity of C4N is the most fascinating topic of research due to its excellent chemical and electronic properties. Moreover, owing to the highly active porous cavity, C4N can easily accommodate foreign molecules. Herein, we studied the adsorption properties of carbamate insecticides (CMs) namely, Dimetalin (DMT), Carbanolate (CBT), Isol...
Though the gas sensing applications of graphdiyne have widely reported; however, the biosensing utility of graphdiyne needs to be explored. This study deals with the sensitivity of graphdiyne nanoflake (GDY) towards the uric acid (UA) within the density functional framework. The uric acid is allowed to interact with graphdiyne nanoflake from all th...
Despite the numerous publications describing the synthesis and electronic properties of fluorinated furan, thiophene and pyrrole, the systematic overview of their adsorption applications is still lacking. In this study, the effect of fluorination on the adsorption properties of furan (C4H4O), thiophene (C4H4S), pyrrole (C4H4NH) and benzene (C6H6) a...
C4N is a novel porous two-dimensional material with fascinating electronic and chemical properties. Thereby, the sensing ability of C4N is the most aspect topic of research nowadays. In this study, potential application of C4N nanoflake as a chemical sensor for the toxic pesticides has been investigated using density functional theory calculations....
Though, the gas sensing applications of graphdiyne have widely reported; however, the biosensing utility of graphdiyne needs to be explored. This study deals with the sensitivity of graphdiyne nanoflake (GDY) towards the uric acid (UA) within the density functional framework. The uric acid is allowed to interact with graphdiyne nanoflake from all t...
Toxic gas sensors with ultrahigh sensitivity are highly desirable and those can be achieved with the help of infinite π-conjugation of cyclic conducting polymers. In this DFT study, we demonstrate the adsorption performance of tetracyclic oligopyrrole (CTPy) for NH3 and nitrogen halides including NF3, NCl3 and NBr3. The CTPy possesses infinite conj...
