Metal organic precursor has a sufficiently high vapor pressure at low temperature, contributing high-speed low-temperature MOCVD-MoS2 film formation. We fabricated monolayer MoS2 by 1 step cold-wall MOCVD using di-isopropyl-diazadiene-molybdenum tricarbonyl [i-Pr2DADMo(CO)3] and di-tertiary-butyl disulfide [(t-C4H9)2S2]. These precursors are able to be vaporized using bubbling system and deposited at low temperature. From the XPS investigations, Mo-S bonding peaks were observed and S:Mo ratio was calculated as 2:1, suggesting formation of MoS2. Moreover, molybdenum carbides and nitrogen impurities were not observed which was confirmed by XPS and EDX. From the results of Raman spectroscopy, AFM height distribution, and spectroscopic ellipsometry, it was determined that the film thickness is 0.64 nm which is corresponding to monolayer MoS2, the lateral grain size is approximately 100 nm, and the bandgap energy is 1.8 eV.

In the present study, aiming to control the setting reaction and to increase the strength of hydroxyapatite-based biocements, gelatin, citric acid and malonic acid, and combinations of them, were used as binders. The mechanical strength of the developed biocements was evaluated after 1 to 15 days of exposure (aging) to air with 100% relative humidity at 37-40 °C. Especially for the case of gelatin, the mechanical properties of the biocements increased as a function of aging time in the humid environment. In this case, the standard compressive strength increased from ∼19 to ∼40 MPa, while the diametral compressive strength increased from ∼2 to ∼12 MPa, between day 1 and day 15 of aging. These values are similar to those reported in the past for HAp-containing biocements added with a variety of organic or inorganic binders. However, the resulting setting times were too long. Thus, it was proposed that crosslinking of gelatin by a suitable chemical agent during the application of the prepared HAp-based biocements could be a potential way to control their handling and setting characteristics, while preserving their good mechanical properties, good biocompatibility, and good solubilization characteristics in the presence of biological fluids.

As2S3 is a semiconductor, which is known as a layer crystal with structure that is very similar to the metal chalcogenides, such as MoS2 and graphite. In such crystalline structure, the molecular unit is extended in two dimensions indefinitely. The unit cell of As2S3 contains two layers with bond length of 2.24A within the layer and 3.56A between the layers. Large difference between interlayer and intralayer bond length corresponds to a significant difference in bond strengths. The weak bonding between layers primarily occurs via van der Waals interactions. Optical phonons in 2D layer crystal As2S3 have been investigated by Raman scattering in temperature range of 4K-270K in two polarizations in the layer plane (ac plane). Our experimental data shows strong polarization dependence of Raman bands in ac plane for internal mode (intra-layer interactions). Additionally, it presents low frequency band, due to the weak inter-layer interaction. The important evidence for the dominance of layer symmetry with very weak interaction between the layers provides understanding of structural motives of As2S3 and may predict optical / electronic properties of similar 2D materials.

The search for new ultra strong materials has been a very active research area. With relation to metals, a successful way to improve their strength is by the creation of a gradient of nanograins (GNG) inside the material. Recently, R. Thevamaran et al. [Science v354, 312-316 (2016)] propose a single step method based on high velocity impact of silver nanocubes to produce high-quality GNG. This method consists of producing high impact collisions of silver cubes at hypersonic velocity (∼400 m/s) against a rigid wall. Although they observed an improvement in the mechanical properties of the silver after the impact, the GNG creation and the strengthening mechanism at nanoscale remain unclear. In order to gain further insights about these mechanisms, we carried out fully atomistic molecular dynamics simulations (MD) to investigate the atomic conformations/rearrangements during and after high impact collisions of silver nanocubes at ultrasonic velocity. Our results indicate the co-existence of polycrystalline arrangements after the impact formed by core HCP domains surrounded by FCC ones, which could also contribute to explain the structural hardening.

Rosin resin is constituted by rosin acids, in particular, abietic acid, which is an inexpensive substance. This paper concerns the study of the molecular interactions between a bifunctional monomer of abietic acid with isocyanate to form polyurethane. Polyurethane is a varnish that can be applied to any timber surface protecting it from chemical and environmental factors. Furthermore, the polar groups (OH´s) of the diol have a direction along the molecular axis thus, increasing their intermolecular interactions with the isocyanate groups. The varnish named as (PAR), was synthesized in the laboratory and applied to a timber surface whereby its functionality was evaluated. Morphological and spectroscopic studies were carried out on the diol obtained and the polyurethane. Likewise, we behaved several of physical and chemical analyses of vanish. The comparative SEM showed a homogeneous phase on the PAR surface and FTIR between the diphenylmethane, 4-4, diisocyanate (MDI) and the varnish from hydroxylated rosin resin (HAA) showed that the reaction was carried out in its entirety, exhausting the limiting reagent (MDI). The obtained varnish which was labelled as PAR has very suitable characteristics for indoor use. It has a transparent and bright appearance, a solids percentage of 44-45%, a drying time for application between layers and layers of 15-20 minutes.

In this study, we examined the limitations in growth temperatures for single-walled carbon nanotube (SWNT) forest synthesis using a water (H2O) growth enhancer as highlighted by a dramatic decrease in growth efficiency at high temperatures. Comparative synthesis using a carbon monoxide (CO) growth enhancer demonstrated a wider temperature window for SWNT forest synthesis. We found that SWNT forests taller than 100 μm could not been synthesized above 850 °C by using H2O, but by using CO, tall (>800 μm) forests could be synthesized at growth temperatures exceeding 900 °C. The dependency of H2O concentration showed that H2O, itself, was the cause for the reduced growth efficiency observed at higher temperatures. In contrast, increased CO concentrations did not result in any drop in the carbon nanotube (CNT) yield across the entire temperature range. While a severe drop of CNT yield above 950 °C was observed when CO was used, the origin was found to stem from catalyst particle aggregation enhanced by diffusion on the surface rather than CO itself. Therefore, the ability to synthesize at higher growth temperatures is advantageous when using more stable carbon feedstocks, such as methane.

In this study we investigate the motion of a torsionally restrained beam used in tapping mode atomic force microscopy (TM-AFM), with the aim of manufacturing at nano-scale. TM-AFM oscillates at high frequency in order to remove material or shape nano structures. Euler-Bernoulli theory and Eringen’s theory of non-local continuum are used to model the nano machining structure composed of two single degree of freedom systems. Eringen’s theory is effective at nano-scale and takes into account small-scale effects. This theory has been shown to yield reliable results when compared to modelling using molecular dynamics.

The system is modelled as a beam with a torsional boundary condition at one end; and at the free end is a transverse linear spring attached to the tip. The other end of the spring is attached to a mass, resulting in a single degree of freedom spring-mass system. The motion of the tip of the beam and tip mass can be investigated to observe the tip frequency response, displacement and contact force. The beam and spring–mass frequencies contain information about the maximum displacement amplitude and therefore the sample penetration depth and this allows

We present results of evolutionary simulations based on density functional calculations of a potentially new type of energetic materials called extended solids: P-N and N-H. High-density structures with covalent bonds generated using variable and fixed concentration methods were analysed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction (XRD) spectra. X-ray diffraction spectra were calculated using a virtual diffraction algorithm that computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculated XRD patterns were used to search for the structure of extended solids present at experimental pressures by optimizing data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Elastic constants has been calculated for thermodynamically stable structures of P-N system.

We report on the formation of gamma phase cuprous iodide (CuI) thin films of various film thickness with high (111) orientation deposited by vacuum thermal evaporation of powders attained through a cost-saving extraction method. The study investigated the dependence of structural and optoelectronic properties of the thin films on film thickness. Structural characterisation of the films revealed an increase in crystallite size and a decrease in dislocation density with film thickness which indicated an improvement in the crystallographic microstructure. There was a strong orientation towards (111) growth. The Scanning Electron Microscope images of the CuI thin films showed a compact morphology with an increase in larger grains as film thickness increased. The thin films showed a mean optical transmittance of around 70 % in the visible region with a decreasing trend as thickness increased. There was an observed red shift of the transmittance spectra with film thickness. All thin films also showed good electrical conductivity. However, the figure of merit improved with decreasing thickness. The good optical transmittance and relatively low resistivity qualify the CuI thin films as candidates for electro-optical device applications.

Polysulfone (Pfu) films were modified by grafting poly(vinyl alcohol) (PVA) by the oxidative pre-irradiation technique. To achieve this modification, some parameters were modified such as the radiation dose, the concentration of PVA, the temperature and the reaction time. It was found that the grafted films with 12% presented a greater grafting percentage (0.86%). The modified films were characterized by means of the contact angle, Fourier transform infrared spectroscopy (FTIR-ATR) and scanning electron microscopy (SEM) techniques.

The study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young’s Modulus (EY) in the order 1.25 TPa. One interesting question is about the possibility of generating new nanostructures with 1D symmetry and with similar and/or superior CNT properties. In this work, we present a study on the dynamical, structural, mechanical properties, fracture patterns and EY values for one class of these structures, the so-called pentagraphene nanotubes (PGNTs). These tubes are formed rolling up pentagraphene membranes (which are quasi-bidimensional structures formed by densely compacted pentagons of carbon atoms in sp3 and sp2 hybridized states) in the same form that CNTs are formed from rolling up graphene membranes. We carried out fully atomistic molecular dynamics simulations using the ReaxFF force field. We have considered zigzag-like and armchair-like PGNTs of different diameters. Our results show that PGNTs present EY ∼ 800 GPa with distinct elastic behavior in relation to CNTs, mainly associated with mechanical failure, chirality dependent fracture patterns and extensive structural reconstructions.

Monolayers of semiconducting transitional metal dichalcogenides (TMDC) are emerging as strong candidate materials for next generation electronic and optoelectronic devices, with applications in field-effect transistors, valleytronics, and photovoltaics. Prior studies have demonstrated strong light-matter interactions in these materials, suggesting optical control of material properties as a promising route for their functionalization. However, the electronic and structural dynamics in response to electronic excitation have not yet been fully elucidated. In this work, we use non-adiabatic quantum molecular dynamics simulations based on time-dependent density functional theory to study lattice dynamics of a model TMDC monolayer of MoSe2 after electronic excitation. The simulation results show rapid, sub-picosecond lattice response, as well as finite-size effects. Understanding the sub-picosecond atomic dynamics is important for the realization of optical control of the material properties of monolayer TMDCs, which is a hopeful, straightforward tactic for functionalizing these materials.

Pure and transition metal (TM)-doped ZnO nanocrystals were synthesized using a wet-chemical process. Synthesis was carried out in distilled water at 85 °C followed by calcining the as-prepared powders at 280 °C and 600 °C. Co, Mn and Fe doping at 4 and 8 mol % was achieved by adding CoCl2.6H2O, MnCl2 .4H2O and FeCl2 .4H2O respectively during the synthesis. Crystal phase characterization was carried out by X-ray powder diffraction (XRD) which confirmed the formation of ZnO in the wurtzite polymorph. The band gap energy of the nanocrystals was measured by both photoluminescence spectroscopy (using the Near Band Edge Emission) and UV-Vis absorption spectroscopy, using a modified version of the Tauc law. Widening of the band gap energy from 3.23 eV to 3.33 eV with increased doping concentration was observed for all the dopants. Ab-initio simulations of doped and undoped ZnO crystals using density functional theory as implemented in the Quantum Espresso package confirmed the increase in the band gap energies with doping concentration.