Recent progress in MoS2 nanostructures for biomedical applications: Experimental and computational approach.

In the category of 2D materials, MoS2 a transition metal dichalcogenide, is a novel and intriguing class of materials with interesting physicochemical properties, explored in applications ranging from cutting-edge optoelectronic to the frontiers of biomedical and biotechnology. MoS2 nanostructures an alternative to heavy toxic metals exhibit biocompatibility, low toxicity and high stability, and high binding affinity to biomolecules. MoS2 nanostructures provide a lot of opportunities for the advancement of novel biosensing, nanodrug delivery system, electrochemical detection, bioimaging, and photothermal therapy. Much efforts have been made in recent years to improve their physiochemical properties by developing a better synthesis approach, surface functionalization, and biocompatibility for their safe use in the advancement of biomedical applications. The understanding of parameters involved during the development of nanostructures for their safe utilization in biomedical applications has been discussed. Computational studies are included in this article to understand better the properties of MoS2 and the mechanism involved in their interaction with biomolecules. As a result, we anticipate that this combined experimental and computational studies of MoS2 will inspire the development of nanostructures with smart drug delivery systems, and add value to the understanding of two-dimensional smart nano-carriers.

Impact of luminescent MoSe2 quantum dots on activity of trypsin under different pH environment.

It is vital that a straightforward detection approach for trypsin should be developed as it is important diagnostic tool for a number of diseases. Herein, the impact of luminescent MoSe2 quantum dots on trypsin activity under different pH environment has been studied. Addition of trypsin to MoSe2 quantum dots enhanced the fluorescence of quantum dots whereas quantum dots resulted in quenching of fluorescence of trypsin. The quenching behavior at various pH and temperature was examined and revealed that the MoSe2-trypsin complex stabilized through the electrostatic interactions. The obtained negative values of zeta potential of the complex -0.11 mV, -0.30 mV and -0.59 mV for pH 6.0,7.6 and 9.0 respectively confirmed the stability of the complex. The separation between the donor and acceptor atoms in energy transfer mechanism was found to decrease (1.48 nm to 1.44 nm to 1.30 nm) with increasing value of pH. It was also evident that trypsin retained its enzyme activity in the trypsin-MoSe2 complex and under different pH environment. The Vant Hoff plot from quenching revealed 1 binding site for quantum dots by trypsin for all pH of buffer solution. The complex formation of trypsin-MoSe2 quantum dots was verified for the first time using fluorescence spectroscopy and it revealed that tryspin form complex with MoSe2 quantum dots through electrostatic interactions. Our results revealed that the MoSe2 quantum dots stabilized and sheltered the active sites of trypsin, which was likely the cause of the increased bioavailability of MoSe2 quantum dots in enzymes.

Phenological variations in relation to climatic variables of moist temperate forest tree species of western Himalaya, India.

Phenology, an important ecological attribute, deals with the development of vegetative and reproductive parts of trees called "phenophases", which are important determinants of primary productivity and sensitive to climate change. The present study recorded various phenophases of major tree species (i.e., Quercus leucotrichophora, Rhododendron arboreum, and Myrica esculenta) as per the two-digit numerical system of Biologische Bundesanstalt, Bundessortenamt, Chemische Industrie (BBCH) scale. A total of 72 individual trees, twenty-four from each species, distributed between 1400 and 1980 m. a.s.l elevations were tagged and measured fortnightly for two consecutive years (2019-2021) in the moist temperate forest of Western Himalaya and compared with earlier existing records. Various phenophases were correlated with climatic factors along with duration and thermal time for each phenological growth stage. We found 24 growth stages for Q. leucotrichophora and M. esculenta and 28 for R. arboreum distributed across seven principal growth stages (e.g. bud development, 0; leaf development, 1; shoot development, 3; inflorescence development, 5; flower development, 6; fruit development, 7; and fruit maturation, 8) of trees as per BBCH scale. Maximum growing degree was 748.87 and 627.95 days recorded for R. arboreum and M. esculenta during leaf development, and 796.17 days for Q. leucotrichophora during fruit development. Flower emergence was observed pre, during, and post-emergence of new leaves for R. arboreum, M. esculenta, and Q. leucotrichophora, respectively, which varied at spatial scale with previous findings. Longevity of fruit development to ripening took 17, 4, and 2 months, respectively in Q. leucotrichophora, R. arboreum and M. esculenta. Duration of leaf initiation and flowering was positively correlated with climatic variables, whereas, the reverse was observed for fruiting in the studied tree species. The study concludes that the variations in phenophases of the three species were strongly influenced by climatic variations, especially minimum temperature. The result of the present study would be important in enabling us to formulate efficient forest management strategies by understanding the short-term adaptation of the climate-sensitive important tree species in the western Himalaya.

Antioxidants supplementation improves the quality of in vitro produced ovine embryos with amendments in key development gene expressions.

The present study assessed the effects of supplementation of different antioxidants on oocyte maturation, embryo production, reactive oxygen species (ROS) production and expression of key developmental genes. In this study, using ovine as an animal model, we tested the hypothesis that antioxidant supplementation enhanced the developmental competence of oocytes. Ovine oocytes aspirated from local abattoir-derived ovaries were subjected to IVM with different concentrations of antioxidants [(Melatonin, Ascorbic acid (Vit C), alpha-tocopherol (Vit E), Sodium selenite (SS)]. Oocytes matured without any antioxidant supplementation were used as controls. The oocytes were assessed for maturation rates and ROS levels. Further, embryo production rates in terms of cleavage, blastocysts and total cell numbers were evaluated after performing in vitro fertilization. Real-Time PCR analysis was used to evaluate the expression of stress related gene (SOD-1), growth related (GDF-9, BMP-15), and apoptosis-related genes (BCL-2 and BAX). We observed that maturation rates were significantly higher in alpha-tocopherol (100 µM; 92.4%) groups followed by melatonin (30 µM; 89.1%) group. However, blastocyst rates in ascorbic acid (100 µM; 19.5%), melatonin (30 µM; 18.4%), alpha-tocopherol (100 µM; 18.2%), and sodium selenite (20 µM; 16.9%) groups were significantly higher (P 0.05) than that observed in the control groups. Total cell numbers in blastocysts in the melatonin, ascorbic acid and alpha-tocopherol groups were significantly higher than those observed in sodium selenite and control groups. ROS production was reduced in groups treated with melatonin (30 µM), vitamin C (100 µM), sodium selenite (20 µM) and α-tocopherol (200 µM) compared with that observed in the control group. Supplementation of antioxidants caused the alterations in mRNA expression of growth, stress, and apoptosis related gene expression in matured oocytes. The results recommend that antioxidants alpha-tocopherol (200 µM), sodium selenite (40 µM), melatonin (30 µM) and ascorbic acid (100 µM) during IVM reduced the oxidative stress by decreasing ROS levels in oocytes, thus improving embryo quantity and quality.

Thomson scattering on the large plasma device.

We have developed a non-collective Thomson scattering diagnostic for measurements of electron density and temperature on the Large Plasma Device. A triple grating spectrometer with a tunable notch filter is used to discriminate the faint scattering signal from the stray light. In this paper, we describe the diagnostic and its calibration via Raman scattering and present the first measurements performed with the fully commissioned system. Depending on the discharge conditions, the measured densities and temperatures range from 4.0 × 1012 to 2.8 × 1013 cm-3 and from 1.2 to 6.8 eV, respectively. The variation of the measurement error with plasma parameters and discharges averaged is also discussed.

A sustainable approach towards utilization of plastic waste for an efficient electrode in microbial fuel cell applications.

Microbial fuel cells (MFC) are a novel technique for power generation from wastewater. A number of approaches for the modification of physical as well as chemical properties of the electrodes can be employed to attain the maximum output power density and high power electricity. The use of an active organic linker, extracted from waste residue (plastic), for the synthesis of porous nanostructured materials would be beneficial in the fabrication of electrodes for MFC. Herein, terephthalic acid monomer (t) derived from plastic waste was successfully applied as an electrochemically active linking unit to form an iron-based metal-organic framework (Fe-t-MOF: MIL-53(Fe)). The synthesized Fe-t-MOF was further modified with conducting polymer (polyaniline (PANI)). The produced nanocomposite (Fe-t-MOF/PANI) was coated on stainless steel (SS) disk (as a current collector) for use as an electrode component of the MFC system. The power density, open circuit potential (OCP), and a limiting current density of the MFC are 680 mW/m2, 0.67 V, and 3500mA/m2, respectively. The technique opted here should help search a novel, efficient, sustainable, and cost-effective route for the modification of the plastic waste into an MFC electrode to achieve bioenergy production through wastewater treatment.

Soil fertility and rice productivity in shifting cultivation: impact of fallow lengths and soil amendments in Lengpui, Mizoram northeast India.

An exponential increase in the human population has drastically reduced the length of fallow period (<5 years) in widely spread shifting cultivation (Jhum). This has increased the invasion of weeds and decreased soil fertility and crop productivity, and consequently raised concern of food security for the local farming communities. The present study was conducted in two jhum fallows (FL-10 and FL-15) to understand the response of fallow length and applications of indigenous soil microbes and rock phosphate on the levels of soil fertility and crop productivity. The results showed greater soil physicochemical properties in FL-15 compared to FL-10. Burning significantly increased the levels of soil pH, avail P, avail N in the soil, whereas, the same decreased the levels of soil C, MBC and SM in both the sites. Among treatments, the synergistic effect of rock phosphate and microbial inocula showed greater improvement in soil biochemical properties, and showed a climactic increase over control in crop productivity and rice yield in all sites. Maximum rice grain yield and productivity was recorded in FL-15 followed by FL-10. This study concludes that a mixture of rock phosphate and microbial inocula from the rhizosphere soil of early regenerating plant is effective in increasing soil fertility and crop productivity, and can be used as an important tool to sustain crop productivity and food security in the region.

QbD-steered development and validation of an RP-HPLC method for quantification of ferulic acid: Rational application of chemometric tools.

The present work describes the systematic development of a simple, rapid, sensitive, robust, effective and cost-effective reversed-phase high performance liquid chromatographic method for quantitative analysis of ferulic acid using analytical quality by design paradigms. Initially, apt wavelength for the analysis of ferulic acid was selected employing principal component analysis as the chemometric tool. An Ishikawa fishbone diagram was constructed to delineate various plausible variables influencing analytical target profile, viz. peak area, theoretical plate count, retention time and peak tailing as the critical analytical attributes. Risk assessment using risk estimation matrix and factor screening studies employing Taguchi design aided in demarcating two critical method parameters, viz. mobile phase ratio and flow rate affecting critical analytical attributes. Subsequently, the optimum operational conditions of the liquid chromatographic method were delineated using face-centred composite design. Multicollinearity among the chosen factors for optimization was analyzed by the magnitude of variance inflation factor optimized analytical design space, providing optimum method performance, was earmarked using numerical and graphical optimization and corroborated using Monte Carlo simulations. Validation, as per the ICH Q2(R1) guidelines, ratified the efficiency and sensitivity of the developed novel analytical method of ferulic acid in the mobile phase and the human plasma matrix. The optimal method used a mobile phase, comprising of acetonitrile: water (47:53% v/v, pH adjusted to 3.0 with glacial acetic acid), at a flow rate of 0.8 mL·min-1, at a λmax of 322 nm using a C18 column. Use of principal component analysis unearthed the suitable wavelength for analysis, while analytical quality by design approach, along with Monte Carlo simulations, facilitated the identification of influential variables in obtaining the "best plausible" validated chromatographic solution for efficient quantification of ferulic acid.

Effects of Thermal Annealing Duration on the Film Morphology of Methylamine Lead Triiodide (MAPbI3) Perovskite Thin Films in Ambient Air.

In the present communication we have studied the effect of thermal annealing duration on morphology of methylamine lead triiodide (MAPbI3) perovskite (prepared using single step method) semiconductor that changes into lead iodide (PbI2). Furthermore, the effect of annealing duration on thin films is investigated and correlated with its potential photovoltaic application. Thin films characteristics study by X-ray diffraction and scanning electron microscopy results indicate MAPbI3 degraded strongly by annealing duration. However, thin films (about 1.25 micron-thick) annealed at 80 °C for 10 min in ambient conditions cause minimum degradation with smooth and uniform surface morphology. It also shows a higher absorption coefficient with the band gap of °1.5 eV rendering this perovskite suitable for practical applications.

Effect on Morphology and Optical Properties of Inorganic and Hybrid Perovskite Semiconductor Thin Films Fabricated Layer by Layer.

In recent time, organic-inorganic halide perovskite solar cells govern photovoltaic field, due to its remarkable development on the power conversion process. Still, large variations in device efficiency and basic physical properties are reported. This is due to variations during film fabrications and consecutive treatments employed. Here, we report a layer by layer deposition of inorganic perovskite (CsBi3I10) and lead halide perovskite (CH3NH3PbI3) thin films. We find that the absorbance for corresponding thin film goes on increasing dramatically. UV-vis spectrum of film recorded to find the band gap of films, ˜1.55 eV optical band gap have been obtained for the film fabricated layer by layer. We further study the fabrication of different perovskite layers impact on microstructure, surface morphology and optical properties. The optical and structural characterization outcomes all suggests the perovskite films processed by using the layer by layer fabrication are well controlled, making this processes an auspicious technique to fabricate thin-films for numerous prospective device applications and scientific studies.

Characteristics and mechanism associated with drug conjugated inorganic nanoparticles.

Nanoparticles have several exciting applications nowadays almost in every area. Biomedical field is one of them where nanoparticles show potential for various applications due to their exceptional and exciting properties. The presence of heavy metals in inorganic nanoparticles lead to toxicity in the biological system, therefore, their direct use for drug delivery is restricted. But encapsulating their surface with a non-toxic or biocompatible material makes them a promising material for application in drug delivery system. This review highlights the various characteristics and factors involved in nano-drug delivery system. The understanding of various mechanisms involved during the uptake of nanoparticles by cells, toxicity, surface chemistry and several drug release mechanisms has been discussed. This article also includes various computational studies used to optimise the design and properties of drug delivery system.

Effect of size and silica coating on structural, magnetic as well as cytotoxicity properties of copper ferrite nanoparticles.

Copper ferrite nanoparticles, synthesized by conventional sol-gel method were calcined at different temperatures. The magnetic, structural, morphological and cytotoxicity analyses of the uncalcined and calcined nanoparticles (NPs) were investigated and compared. Formation of tetragonal structure of CuFe2O4 NPs was observed in XRD patterns. On increasing the temperature, better crystallinity and increased crystallite size were also observed. In the FTIR spectra, bonds corresponding to CH, OH and carboxylate groups gradually disappeared with increasing temperature, while peak corresponding to FeO existed more prominently. NPs calcined at 300 °C (Cu3) exhibited the highest magnetic saturation and lowest retentivity, thereby indicating its superparamagnetic behaviour. Concentration-dependent cytotoxicity values were obtained by invitro MTT (3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide, a tetrazole) assay, Cell Titer assay and Cell Flow Cytometry with Propidium Iodide. NPs calcined at 300 °C, 500 °C and 700 °C exhibited non-toxicity at all the concentrations. Based on magnetic and biocompatibility analyses, Cu3 NPs were found to be the most suitable one to investigate the influence of silica coating on its surface. Presence of silica was confirmed by XRD pattern, FTIR spectrum, SEM and HRTEM micrographs as well as SAED pattern. In M-H curve, superparamagnetic behaviour of the CuFe2O4 core was retained but with reduced magnetic saturation due to magnetically dead layer of silica. An increase in cellular viability was witnessed in case of silica coated CuFe2O4 NPs as compared to uncoated NPs, thus reflecting on its enhanced biocompatibility. Nanosized, superparamagnetic and highly biocompatible characteristics make silica coated CuFe2O4 NPs a potential claimant for biomedical applications.

Nutritional and metabolic stressors on ovine oocyte development and granulosa cell functions in vitro.

The present study was undertaken to study the effect of ammonia, urea, non-esterified fatty acid (NEFA), and ß-hydroxybutyric acid (ß-OHB) on oocyte development and granulosa cell (GC) growth parameter of ovine (Ovis aries). Ovine oocytes were matured in vitro in the presence of different concentration of ammonia, urea, NEFA, and ß-OHB for 24 h, in vitro inseminated and evaluated for cleavage and blastocyst yield. Same concentrations of ammonia, urea, NEFA, and ß-OHB were examined on growth parameters and hormone secretion activity of granulosa cells in vitro. Real-time reverse transcription polymerase chain reaction was used to evaluate the expression of steroidogenic genes (steroidogenic cytochrome P-450 (CYP11A1, CYP19A1)), cell proliferation-related genes (GDF9, FSHr), and apoptosis-related genes (BCL-2 and BAX). The maturation, cleavage, and blastocyst production rates were significantly lowered in media containing either 200 µM ammonia or 5 mM urea or high combo NEFA or 1 µM ß-OHB. Exposure of granulosa cell to 400 µM ammonia or 1 µM ß-OHB or very high combo or 6 mM urea significantly decreased all the parameters examined compared to lower levels of all nutritional and metabolic stressors. Elevated concentration of metabolic stressors induced GC apoptosis through the BAX/BCL-2 pathway and reduced the steroidogenic gene messenger RNA (mRNA) expression and cell proliferation gene mRNA expression. These results suggested that the decreased function of GCs may cause ovarian dysfunction and offered an improved understanding of the molecular mechanism responsible for the low fertility in metabolic stressed condition.

Effect of metabolic stressors on survival and growth of in vitro cultured ovine preantral follicles and enclosed oocytes.

The present study was undertaken to study the effect of metabolic stressors like elevated levels of ammonia, urea, Non-esterified fatty acid (NEFA) and ß-hydroxybutyric acid (BHB) on preantral follicle growth, survival, growth rates of oocytes enclosed in preantral follicles (PFs), maturation rates of oocytes recovered from cultured follicles, hormone production (estrogen and progesterone), reactive oxygen species (ROS) as well as superoxide dismutase (SOD) activity. Small pre-antral follicles (SPFs, 100-250 µm) and large pre-antral follicles (LPFs, 250-450 µm) were isolated from slaughterhouse ovaries by a mechanical cum enzymatic method. SPFs and LPFs were cultured in vitro for 14 and 7 days respectively and examined for their growth, survival and growth rates of enclosed oocytes in PFs exposed with different concentration of ammonia (0, 100, 150, 200, 250, 300 and 400 µM), urea (0, 4, 4.5, 5, 5.5,6, 7 and 8 mM), NEFA [Basal NEFA (70 µM): stearic acid, SA (10 µM)+Palmitic acid, PA(20 µM)+oleic acid, OA(40 µM), b) Medium combo (140 µM): SA (20 µM)+ PA(40 µM)+ OA(80 µM), c) High combo (210 µM): SA (30 µM)+PA(60 µM)+OA(120 µM), d) Very high Combo (280 µM): SA(40 µM)+PA(80 µM)+OA(160 µM)] and BHB (0, 0.5, 0.75, and 1 µM). Results indicated that ammonia, urea, NEFA and BHB caused inhibition of survival and growth of in vitro cultured ovine PFs and enclosed oocytes at the levels of 300 µM, 8 mM, high combo level of NEFA and 0.75 µM respectively. Our study may contribute to the identification of the mechanisms involved in decline of fertility due to metabolic and nutritional stress in ruminants.

Altered Levels of Serum Zinc and Cadmium in Patients with Chronic Vesiculobullous Hand and Feet Dermatitis.

Micronutrients serve many important functions in our body and altered levels of heavy and trace metals are associated with cutaneous and systemic disorders. Vesicular palmoplantar eczema is an entity whose etiopathogenesis is a mystery. In this prospective case-noncase study blood levels of Zinc and Cadmium in 37 patients of chronic vesiculobullous hand dermatitis were estimated and compared with 40 noncases with similar age and gender distributions. Low serum Zinc levels were found in patients as compared to noncases. The mean difference of serum Zinc between the case and noncase groups was 27.26; the mean value of serum Zinc between the two groups was statistically significant (p < 0.0001). However, elevated Cadmium levels were detected in only 5 patients and in none of the noncases. The mean concentration of serum Cadmium was 2.32 ± 0.38 µg/dL, with a range of 1.90-2.80 µg/dL for the five cases in whom Cadmium was detected. Various toxic and trace metals can interact by influencing each other's absorption, retention, distribution, and bioavailability in the body. The clinical significance of this finding lies in the possible beneficial role of Zinc supplementation in the therapy of chronic vesiculobullous hand dermatitis.

In vitro culture of oocytes and granulosa cells collected from normal, obese, emaciated and metabolically stressed ewes.

The present study was undertaken to investigate the oocyte morphology, its fertilizing capacity and granulosa cell functions in ewes (obese, normal, metabolic stressed and emaciated). Ewes (Ovis aries) of approximately 3 years of age (Bellary breed) from a local village were screened, chosen and categorized into a) normal b) obese but not metabolically stressed, c) Emaciated but not metabolically stressed d) Metabolically stressed based on body condition scoring and blood markers. Oocytes and granulosa cells were collected from ovaries of the ewes of all categories after slaughter and were classified into good (oocytes with more than three layers of cumulus cells and homogenous ooplasm), fair (oocytes one or two layers of cumulus cells and homogenous ooplasm) and poor (denuded oocytes or with dark ooplasm). The good and fair quality oocytes were in vitro matured and cultured with fresh semen present and the fertilization, cleavage and blastocyst development were observed. The granulosa cells were cultured for evaluation of metabolic activity by use of the MTT assay, and cell viability, cell number as well as estrogen and progesterone production were assessed. It was observed that the good and fair quality oocytes had greater metabolic activity when collected from normal and obese ewes compared with those from emaciated and metabolically stressed ewes. No significant difference was observed in oocyte quality and maturation amongst the oocytes collected from normal and obese ewes. The cleavage and blastocyst production rates were different for the various body condition classifications and when ranked were: normal>obese>metabolically stressed>emaciated. Lesser metabolic activity was observed in granulosa cells obtained from ovaries of emaciated ewes. However, no changes were observed in viability and cell number of granulosa cells obtained from ewes with the different body condition categories. Estrogen and progesterone production from cultured granulosa cells were not different in normal and obese ewes. Estrogen and progesterone secretions were less from granulosa cells recovered from metabolically stressed and emaciated ewes. The results suggested that oocyte morphology, fertilizing capacity and granulosa cell growth were dependent on body condition and feeding status of the animals.

The upgraded Large Plasma Device, a machine for studying frontier basic plasma physics.

In 1991 a manuscript describing an instrument for studying magnetized plasmas was published in this journal. The Large Plasma Device (LAPD) was upgraded in 2001 and has become a national user facility for the study of basic plasma physics. The upgrade as well as diagnostics introduced since then has significantly changed the capabilities of the device. All references to the machine still quote the original RSI paper, which at this time is not appropriate. In this work, the properties of the updated LAPD are presented. The strategy of the machine construction, the available diagnostics, the parameters available for experiments, as well as illustrations of several experiments are presented here.

Quantum Dots and their Potential Role in Cancer Theranostics.

The emergence of cancer nanomedicine is the result of fruitful advances in the fields of nanotechnology, bioimaging, formulation development, and molecular biology. Quantum dots (QDs) are the luminescent nanocrystals (NCs) that provide a multifunctional platform for imaging the biosystems following controlled delivery of therapeutic drugs, proteins, peptides, oligonucleotides, and genes. These engineered fluorescent probes with integrated imaging and carrier functionalities have become excellent tools for molecular diagnostics and delivery of therapeutics molecules. Flexible surface chemistry, unique optical properties, high sensitivity, and multiplexing capabilities of QDs certainly make them a most promising tool for personalized medicine. This review focuses on state-of-art advances in synthesizing QDs and highlights the approaches used for functionalization of QDs with desired ligands for targeted carriage to specific sites. Discussed is the role of QDs in antitumor therapy through drug delivery and gene delivery and the recently emerged photodynamic therapy (PDT). We also endeavor to critically address the major impediments in the clinical development of these multifunctional nanoplatforms, with a special focus on plausible advancements for the near future.

Understanding the adsorption behavior of surface active molecules on ZnO nanostructures by experimental and first-principles calculations.

Zinc oxide (ZnO) nanostructures with different morphologies are prepared in the presence of surface active molecules such as sodium dodecyl sulphate (SDS), Tween 80 and Triton X-100 by a chemical method. The experimental and first principles methods are employed to understand the microscopic origin of the asymmetric growth mechanism of ZnO in the presence of various surface active molecules. Effect of increase in the amount of surface active molecules and temperature is studied on the growth morphology of ZnO. An innovative method is developed to synthesize ZnO nanowires (NWs) in the presence of SDS. Spherical nanoparticles (NPs) to spherical clusters are obtained in the presence of Triton X-100 and Tween 80. These results are then supported by first principles calculations. The adsorption of the -OH functional group on both polar and nonpolar surfaces of ZnO is modelled by using density functional theory (DFT). The calculated binding energy (BE) is almost equivalent on both the surfaces with no preference on any particular surface. The calculated value of BE shows that the -OH group is physio-adsorbed on both the surfaces. This results in the spherical morphology of nanoparticles prepared in the presence of Tween 80. Bader charge analysis shows that the charge transfer mainly takes place on top two layers of the ZnO(101[combining macron]0) surface. The absence of high values of electron localization function (ELF) reflects the lack of covalent bonding between the -OH group and the ZnO(101[combining macron]0) surface.