Theoretical studies on the two-photon absorption of II–VI semiconductor nano clusters

Semiconductor clusters, ZnnOn, ZnnSn, and CdnSn (n = 2–8), were optimized and the corresponding stable structures were acquired. The symmetry, bond length, bond angle, and energy gap between HOMO and LUMO were analyzed. According to reasonable calculation and comparative analysis for small clusters Zn2O2, Zn2S2, and Cd2S2, an effective method based on density function theory (DFT) and basis set which lay the foundation for the calculation of the large clusters have been obtained. The two-photon absorption (TPA) results show that for the nano clusters with planar configuration, sizes play important role on the TPA cross section, while symmetries determine the TPA cross section under circumstance of 3D stable structures. All our conclusions provide theoretical support for the development of related experiments.

First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface

Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and −2.60 eV, respectively. Besides, the stable structures of NO/Mo (110) are MoNO (H, μ1-N), MoNO (H, μ2-N, O), and MoNO (H, η1-N) with the corresponding adsorption energies of −3.75 eV, −3.57 eV, and −3.01 eV, respectively. N and O atoms are easily adsorbed at the hollow sites on Mo (110) surfaces, and their adsorption energies reach −7.02 eV and −7.70 eV, respectively. The preferable decomposition process of MoNO2 (H, μ3-N, O, O′) shows that the first and second deoxidation processes need to overcome energy barriers of 0.11 eV and 0.64 eV, respectively. All these findings indicate that NO2 is relatively easy to dissociate on Mo (110) surface.

Mixing ReaxFF parameters for transition metal oxides using force-matching method

We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simulation and the parameters-dependent ReaxFF. We conclude that the footrule method yields the best parameters among the investigated options. We then validate the parameters using the system consisting of the hematite supported (TiO2)n clusters. The results indicate the refitted parameters allow to obtain acceptable geometries of the clusters upon MD simulation on the ReaxFF level, and despite the short timescale lead to the stable structures.

Bias deployable grids with horizontal compound scissor-like elements: A geometric study of the folding/deployment process

Bias deployable structural units are two-way structures arranged in a rotational pattern with respect to the edges. They have interesting advantages such as robust three-dimensional operation with supports around their entire base perimeter and the exclusive use of load-bearing scissor-like elements (SLEs). However, they do not have edge trims and their resistance to angular distortion is limited. This article proposes a series of deployable bi-stable structures that address these problems and incorporate new, resilient features. A method of analysing the incompatibilities of the structural unit is developed based solely on the geometric study of the deployment process, which allows the level of incompatibility of the proposal to be graduated, varying from stress-free structures to bi-stable structures. A kinematic model of one of the proposals allows the research undertaken to be contrasted.

Craniomaxillofacial Changes Using High-Pull J-Hook Headgear and Mini-Implant Anchorage in Adolescents: A Structural Superimposition Method

Objective: The aim of this study was to compare the craniomaxillofacial changes when using high-pull J-hook headgear (HPJH) and mini-implants (MIs) as maxillary anchorage in adolescents. Study Design: 40 female adolescents with dentoalvolar protrusion were divided into 2 groups; the HPJH group (n=20) and the MI group (n=20). Lateral cephalograms taken before treatment (T0) and after anterior tooth retraction (T1) were superimposed on the stable structures and then craniomaxillofacial changes were evaluated. Results: The cranial base angle, SNB, and facial angle decreased in the HPJH group but increased in the MI group. ANB decreased more in the MI group than in the HPJH group. Mandibular plane angle increased in the HPJH group but decreased in the MI group. Facial height index increased in the MI group while it showed no change in the HPJH group. Mandibular true rotation occurred clockwise in the HPJH group and counterclockwise in the MI group. Maxillary central incisors were intruded and retracted more in the MI group than in the HPJH group. Maxillary first molars were extruded in the HPJH group and were intruded in the MI group. Maxillary first molars were protracted more in the HPJH group than in the MI group. Mandibular central incisors were retracted more in the HPJH group than the MI group. Mandibular first molars were extruded more in the MI group than in the HPJH group. Conclusion: More favorable craniomaxillofacial changes occurred in the MI group than in the HPJH group.

Mixing ReaxFF Parameters for Transition Metal Oxides Using Force-Matching Method.

We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simulation and the parameters-dependent ReaxFF. We conclude that the footrule method yields the best parameters among the investigated options. We then validate the parameters using the system consisting of the hematite supported (TiO2)n clusters. The results indicate the refitted parameters allow to obtain much better geometries of the clusters upon MD simulation on the ReaxFF level, and despite the short timescale lead to the stable structures.

Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys

In this paper, experiments were carried out on (Zr0.5Cu0.4Al0.1)100-xNbx (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al-centered icosahedral (-like) atomic clusters were formed after a small amount of (3 at.%) Nb was added. Stable and close-packed backbone structures were formed by the means of interconnection and matching of the two kinds of stable clusters in the alloys, which also enhanced the overall heterogeneity of the structures, thereby improving the strength and macroscopic plasticity. In addition, when more (6 at.%) Nb was added, the stable Al-centered clusters were replaced by some stable Nb-centered clusters in the alloys, and the stability and heterogeneity of the structures were partly reduced, which reduced the strength and macroscopic plasticity.

Long-Term Stable Structures Formed by Ion-Beam Modification of Silver Film for SERS Applications

Ensembles of silver nanoparticles (NPs) with size ~45 nm formed from the silver film using an ion beam modification are studied. The optical spectroscopy demonstrated that the fabricated ensembles of silver NPs keep stable their plasmonic properties in an ambient atmosphere for at least 39 days due to their monocrystalline nature. We use the scanning Raman microscope to map the SERS from Crystal Violet homogeneously adsorbed on these ensembles. It was found that the manufactured ensembles have a strong amplification factor, and this factor is preserved for these ensembles even after more than one month of storage in the surrounding atmosphere. Hereby, by ion beam modification of silver film, it is possible to fabricate the NPs with stable plasmonic properties and form nanostructured surfaces to be applied in sensor technologies and SERS.

Helium isotope studies of the Central Tien Shan

The research shows new results of isotope-helium studies carried out in the Tien Shan - Naryn and Atbashi basins. Sampling of thermal mineral springs in the Eastern Tien Shan was carried out in order to identify traces of mantle emanations in fluids and to assess the degree of permeability of the Earth’s crust for the introduction of deep masses, which would make it possible to clarify the nature of the interaction of the crust and mantle in the zone of recent orogeny. Concentrations of helium isotopes were measured in gas and water samples from 6 thermal mineral springs in the Central Tien Shan. It was found that fluids from three sources contain an abnormally high amount of mantle helium. In the gases of the Narzan source, the ratio 3He/4He in the gas phase (597÷600) × 10−8 reaches the Central Asian maximum found earlier on the Fergana ridge in the Kyzyl-Beles source (510÷630) × 10−8. The obtained results support the ideas on the existence of two sublatitudinal positive helium isotope anomalies on the northern and southern flanks of the Eastern Tien Shan - in the zones of junction of the epiplatform neoorogene with more ancient tectonically stable structures.