Gallium nitride (GaN) nanowires exist in a myriad of cross-sectional shapes. In this study, a series of classical molecular dynamics simulations is performed to investigate the strain-phononics-structure relationship in rectangular and triangular wurtzite (Wz) - GaN nanowires. The thermal conductivity of the nanowires is linearly dependent on the uniaxial strain in both compressive and tensile regimes, and shows no significant dissimilitude for the same amount of strain exerted on the two types of nanowire. This is coherent with an analytical approach using the Boltzmann transport theory. However, the thermomechanical behaviour at the vertex regions shows palpable differences between the two subfamilies, relative to the non-vertex faceted regions, as the structural morphology is most disparate at the vertices.

CdS/CdSe/ZnS quantum dot quantum well (QDQW) nanocrystals were synthesized using the successive ion layer adsorption and reaction technique. CdSe QWs with a well width of 1.05 nm emitted blue light at 467 nm with a spectral full-width-at-half-maximum of ∼30 nm. It was found that a 3-monolayer ZnS outer cladding layer can effectively passivate the QDQW structures, leading to a ∼35% quantum yield (QY) of the QW photoluminescence. QDQW light-emitting diodes (LEDs) with blue QW electroluminescence (EL) were fabricated. The devices with an emitting layer comprising QDQWs embedded in a poly(N-vinylcarbazole) host were five times brighter than LEDs based on closely-packed QDQWs. However, the overall EL of the devices was dominated by interface state emission due to poor charge injection into the QDQWs.

The study of the 2D-3D structural transition in Au7+ nanocluster as a function of the number of gold atoms has been a long standing problem due to contradictory results between experiments, that show a 2D structure, and some theoretical results predicting 3D. We present a theoretical analysis, based on the pseudo Jahn-Teller effect that explains the origin of the 2D-3D structural transition controversy. It is shown that the usually assumed 2D non-degenerate ground state cluster structure with D6h symmetry is unstable due to a vibronic coupling between the ground state and one excited state, producing a puckering effect ending in a 3D stable structure with D3d symmetry. This structure presents the same surface area than the 2D, being therefore compatible with ion mobility experimental results. We discuss the effect of symmetry breaking on the Raman, IR and UV-vis spectra, which might indicate some possible sensor capabilities for this subnanometric cluster. The study is based on scalar relativistic and time-dependent DFT calculations in the Zero Order Regular Approximation (ZORA).

It is well known that Au-Ag bimetallic nanoparticles have better performance in catalytic processes compared to their counterpart pure clusters. The improvement in their catalytic properties has been attributed to a kind of synergy between the gold and silver atoms that has not been fully understood. Unlike pure clusters, there are very few studies on the catalytic behavior of the Au-Ag binary nanoparticles. From the theoretical point of view, in the subnanometer regimen, the bimetallic Au-Ag clusters present a challenging problem, since by combining the different gold and silver relativistic effects, a variety of skeletal geometric structures and homotopic distributions are obtained. In particular, pure gold has favorable planar structure even up to 16 atoms, while silver begins to favor 3D arrangements from 5-7 atoms. This dissimilar behavior produces a diverse population of 2D and 3D coexisting binary clusters, whose properties strongly depend of the Au/Ag mixing ratio. In this work we use the relativistic approach ZORA-DFT to model the AunAgm (with 4 ≤ (n + m) ≤ 12) binary nanoclusters in selected proportions (1:1, 3:1, 5:1) in the gas-phase and we study their reactivity from the descriptors based in the condensed Fukui indexes obtained from an NBO electronic population analysis.

Using first-principles density functional theory, we investigated the chemical bonding and electronic structure of the metal-organic-framework with individual structural element OFe4(CO2Ph)6. The calculations showed that there is no obvious structural difference between OFe4(CO2Ph)6 and OZn4(CO2Ph)6. The analysis of electronic structure and chemical bonding reveals that the Fe-O has mainly ionic interaction and partial covalent interaction while O-C, H-C and C-C exhibit mainly covalent interactions. The finding in this paper may shed light on the synthesis of MOF-5 materials with other metal centers.

Spectroscopic Ellipsometry (SE) was chosen to study thin film growth in atomic layer deposition (ALD). It was shown that Cauchy model had limitations in predicting the ultrathin film thickness at initial few deposition cycles, and the fitting results depend on wavelengths range greatly. Effective Medium Approximation (EMA) model is capable of predicting ultrathin film’s physical properties. Our experiments on Al2O3 growth give supporting evidence on the applicability of EMA model, where it is used to successfully explain the initial nucleation and island like growth. EMA model can be extended to be used for Palladium thin film, which can give reasonable thickness and void content.

In the past 20 years, one of the best catalytic materials for hydrodesulphurization reactions of crude oil has been the transition sulfides, MoS2, known also as the “workhorse” of the refinery industry. It has been proven by this and other research groups that the MoS2 laminar structure can increase its catalytic activity when promoted with cobalt or nickel. The location of active sites seem to be at rim and edge sites on that particular laminar structure, as demonstrated using Mössbauer spectroscopy and x-ray techniques. However, due to maximum capability of this promoted systems, Co(Ni)/MoS2 to remove heterogeneous atoms (S, N, O) - a search for new catalytic materials has currently been an ongoing activity in the HDS community. Here, we will present the new family of ternary phase catalyst with special emphasis on their structural aspects, as revealed by aberration corrected (Cs) high-resolution transmission electron microscopy techniques, in an attempt to describe the nature of active sites on this porous nano-rod like catalytic materials.

Few techniques are available to systematically synthesize and characterize metal particles below 1nm in size. We build nanoparticles in an atomically defined manner through the use of a high-fidelity molecular container we call an atomic metron, which is used to select and count the metallic ions that will make up the resultant nanoparticle. After a defined number of ions are selected, the metron may be spatially isolated and the metallic ions reduced to an isolated nanoparticle. Each step in the process is characterized via analytical methods. AFM is used to demonstrate the formation of sub-nanometer particles. The counting of atoms, isolation, and formation of nanoparticles, shows high potential for easy synthesis of sub-nanometer particles with fine control over the number of atoms in each particle.