Due to the potential application of different nanostructure materials in biomedical nanotechnologies, understanding interaction between inorganic nanoparticles and biological molecules at atomic level is paramount importance. We present here results our theoretical investigation nucleotide bases--adenine (A), guanine (G), cytosine (C), thymine (T) uracil (U) deoxyribonucleic acid (DNA) ribonucleic (RNA)--with ZnO nanoparticles, such as nanowires (NWs), nanotubes (NTs), surfaces quantum dots...

By using the self-consistent charge density functional tight binding method we studied electronic structure of ZnO/ZnS core/shell nanowire as a function both core radius and shell thickness. studying band energy alignment, structure, states, edge wave functions envisage efficacy this particular nano heterostructure in dye sensitized solar cell. The strong localization valence maximum conduction minimum ZnS ZnO core, respectively, irrespective thickness clearly indicates spatial separation...

Abstract We have developed a complete set of self‐consistent charge density‐functional tight‐binding parameters for ZnX (X = Zn, O, S, Se, Te, Cd, H, C, and N). The transferability the derived has been tested against Pseudo Potential‐Perdew, Burke Ernzerhof (PP‐PBE) calculations experimental values (whenever available) corresponding bulk systems (e.g., hexagonal close packing, zinc‐blende, wurtzite(wz)), various kinds nanostructures (such as nanowires, surfaces, nanoclusters), also some...

Highly efficient ferrocene functionalized Schiff base containing copper(<sc>ii</sc>) complex enables diverse 1,2,3-triazoles under green condition with parts-per-million catalyst level.

Thiol-capped CdTe quantum dots (QDs) have recently become the subject of intense investigation because their diverse applications ranging from optoelectronic devices to fabrication solar cells. To achieve desired functionalities, one must clear understanding electronic structure thiol-capped nanocrystals which is still lacking in literature. In this paper, we explored relatively large QDs by taking advantage efficacy SCC–DFTB method. Our emphasis will be on stability, charge transfer,...

The electronic structure of CdTe nanotube–fullerene nanocomposites has been explored. Within this context, the structural and properties isolated 100 faceted nanotubes (NTs) with hexagonal cross-sections were first investigated using self-consistent-charge density-functional tight-binding (SCC-DFTB) method. possibility band gap engineering clean is explored by varying either size or wall thickness NTs. However, efficient modification can be attained introducing molecular states fullerene...

The surface passivation of nanocrystals with mixed ligands is an important way to enhance the performance quantum dot based optoelectronic devices through tuning electronic energy levels. By attaching two or three different on a single nanoparticle, one can induce electric fields large enough significantly alter and properties nanocrystals. using self-consistent-charge density-functional tight-binding (SCC-DFTB) method we demonstrate levels ZnO dots (QDs) exchanging capping ligands. largely...

Designing the efficient inorganic/organic hybrid light harvesting systems through understanding of charge generation, separation, and recombination dynamics is an important pathway for improvement power conversion efficiency (PCE) photovoltaic cell. Using density functional method, we explored performance recently synthesized ZnX (X = S, Se, Te) QD/carbon nanotube (CNT) nanocomposites. Interestingly, QD/CNT nanocomposites exhibit type-II band alignment, where hole electron carriers are...

The surface capping of nanoparticles is one the important ways through which can alter electronic energy levels and hence enable development novel nanostructures with desired properties specific applications. By using self-consistent-charge density-functional tight-binding (SCC-DFTB) method we envisage role ligand in engineering structure ZnO nanoparticles. Significant differences are observed because variation nanoparticle–ligand bonding interactions. We found that –OH passivated quantum...

Simple and sequential oxidation of sulfur atoms present in annulated perylene diimides affords precursors used for generating ultrastable radical anions dianions solution the solid state presence suitable electron donors.

A direct external input energy source (e.g., light, chemical reaction, redox potential, etc.) is compulsory to supply rotary motors for accomplishing rotation around the axis. The stator leads direction of rotation, and a sustainable requires two mutual supplies light heat, pH or metal ion, etc.); however, there are some exceptions covalent single bond rotors and/or motors). On contrary, our experiment suggested that double ratchet (DRMs) can harvest power from available thermal noise, kT,...

A N₂O/NO<italic>x</italic>-type site on the boron nitride nanoribbon edge is proposed as highly selective, active for oxidative dehydrogenation of propane.

MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields. To disclose nano-spintronic of 2D-double transition metal (DTM) carbide nitride-based pristine surface-functionalized (M'2M"X2Tx, M' M" = Cr, Mo, W; X C/N; T -F/-OH/=O), a systematic investigation has been performed on structural stability, magnetic electronic structure using spin-polarized first-principles...

Correction for ‘A ferrocene functionalized Schiff base containing Cu(<sc>ii</sc>) complex: synthesis, characterization and parts-per-million level catalysis azide alkyne cycloaddition’ by Firdaus Rahaman Gayen <italic>et al.</italic>, <italic>Dalton Trans.</italic>, 2020, <bold>49</bold>, 6578–6586, DOI: 10.1039/d0dt00915f.

Exact analytical expressions for the off-shell Jost function fl(k, q) Coulomb and Coulomb-distorted nuclear potentials are constructed in terms of sum Gaussian hypergeometric functions by using an integral representation given Fuda. It is pointed out that which occur here can be generated use a well-known three-term recurrence relation. With van Haeringen our exhibit discontinuity on-shell limit q→k. This discontinuous behavior has been attributed to long range nature force.

Nanoparticles CdS, ZnS and mined crystals of Zn x Cd 1 - S can be generated in situ AOT-heptane-water CTAB-chloroform-water microemulsions using an ultrasonic processor. The nanoparticles exhibit the quantum size effect. average diameter nanoparticles, as manifested photoabsorbtion threshold colloidal semiconductors, increases water content reverse micelles concentration φ-state particles increases. composition mixed sulfides (pool size) inverted varied systematically band gap energies...

A novel electrochemical synthesis via a radical generation pathway is described here for the of quaternary megamer structure from secondary dendrimers. The reaction rapid and completes in <5 min. We have used lower/higher poly(amido)amine (PAMAM) dendrimers with carboxylic acid groups at terminals. precise electrocatalytic >3.5 V activates to undergo anodic oxidation (-e-) produce carboxylate anions on dendrimer surface. further goes through decarboxylative elimination. Successive...