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51.
52.
Raquel Pérez-Guevara Luis A. Sarandeses Rosana Álvarez M. Montserrat Martínez José Pérez Sestelo 《Advanced Synthesis u0026amp; Catalysis》2024,366(4):852-861
Tandem cycloisomerization reactions of functionalized 1,6-enynes under indium(III) catalysis are described. This atom-economic transformation proceeds smoothly with 5-exo-dig regioselectivity using commercial In(III) halides and 1,6-enynes furnished with alcohol, carboxylic acid or amine functional groups to give bicyclic structures in good yields and diastereoselectivities. The reaction with enynals involves a three–step mechanism to give an oxatricycle and a conjugated 1,3-diene. In the absence of the internal nucleophile the enyne cycloisomerization evolves through a skeletal rearrangement or a cyclopropanation reaction after the regioselective 5-exo-dig cyclization. The 1,6-enyne cycloisomerization is stereospecific and the stereoselectivity appears to be independent of the internal nucleophile. Experimental data support a common reaction mechanism involving an initial alkyne electrophilic π-coordination of In(III) followed by Markovnikov electrophilic alkene addition and ring-closure by nucleophilic attack. DFT studies hold up a stepwise mechanism involving the formation of a chiral non-classical carbocation intermediate that determines the diastereoselectivity of this tandem cycloisomerization reaction. 相似文献
53.
Jiong Zhao Honggi Nam Thuc Hue Ly Seok Joon Yun Sera Kim Suyeon Cho Heejun Yang Young Hee Lee 《Small (Weinheim an der Bergstrasse, Germany)》2017,13(1)
Defects in bulk crystals can be classified into vacancies, interstitials, grain boundaries, stacking faults, dislocations, and so forth. In particular, the vacancy in semiconductors is a primary defect that governs electrical transport. Concentration of vacancies depends mainly on the growth conditions. Individual vacancies instead of aggregated vacancies are usually energetically more favorable at room temperature because of the entropy contribution. This phenomenon is not guaranteed in van der Waals 2D materials due to the reduced dimensionality (reduced entropy). Here, it is reported that the 1D connected/aggregated vacancies are energetically stable at room temperature. Transmission electron microscopy observations demonstrate the preferential alignment direction of the vacancy chains varies in different 2D crystals: MoS2 and WS2 prefer direction, while MoTe2 prefers direction. This difference is mainly caused by the different strain effect near the chalcogen vacancies. Black phosphorous also exhibits directional double‐chain vacancies along 〈01〉 direction. Density functional theory calculations predict that the chain vacancies act as extended gap (conductive) states. The observation of the chain vacancies in 2D crystals directly explains the origin of n‐type behavior in MoTe2 devices in recent experiments and offers new opportunities for electronic structure engineering with various 2D materials. 相似文献
54.
《Journal of the European Ceramic Society》2020,40(14):4783-4791
Micro scale fracture strength of grains and grain boundaries in polycrystalline La-doped β-Si3N4 ceramics were investigated and compared with theoretically predicted values. The fracture behaviour of SiO2-La2O3 intergranular glassy phase (IGP) between β-Si3N4 grains was modelled by ab initio simulations. Microcantilevers were FIB-milled both from polycrystalline regions and single grains of β-Si3N4 and were tested in bending using a nanoindenter. The fracture strength of β-Si3N4 grains which fractured at fixing was 10.6 ± 0.8 GPa while the strength of the beams that failed at defects was 5.9 ± 2.3 GPa. Polycrystalline β-Si3N4 samples showed intergranular fracture with decreasing strength values in the range of 2.9 ± 0.4 – 2.1 ± 0.5 GPa. The comparison of single grain results with theoretical values in the literature revealed a correlation between theoretical and experimental results, which was used to convert our ab initio simulations from subnano to micro size samples. The converted strength for IGP showed quantitative agreement with micro-bending experiments. 相似文献
55.
The presence and formation of a large variety of organic molecules in the interstellar medium is evident from both astronomical data of absorption and emission bands at different regions of the spectrum. Specifically, polycyclic aromatic hydrocarbons (PAHs) are ubiquitous in the interstellar medium (ISM). The mechanism for their formation in ISM‘s low temperature environment is, as of yet, a mystery nonetheless. Understanding the mechanism of formation of complex molecules such as PAHs and nitrogen-based PAHs (PANH) in the ISM is a long-standing challenge which has been drawing a growing attention for the past several decades. In this review we wish to emphasize two things: Firstly, the essential role quantum chemistry can play in the study of astrochemical reactions. Secondly, we wish to demonstrate that said variety of possibilities for chemical reaction, starting upon ionization of van der Waals clusters. The potential for different chemical reactions to occur within a cluster environment arises from the fact that such processes can take place at low temperatures as the systems pose large amounts of energy upon ionization. Moreover, the spectator molecules in the cluster can provide a dissipation route for energy by detachment from the cluster, thus the system can stabilize efficiently even at low densities. The spectator molecules can also change the potential energy surface, by which it will pose a catalytic effect for certain reactions. We will demonstrate this by presenting Ab Initio Molecular Dynamic results on ionization of small acetylene clusters. 相似文献
56.
《International Journal of Hydrogen Energy》2021,46(65):32962-32973
Ab initio calculation and data mining are very useful methods to predict the interrelationships among structure properties. In this paper, the first-principles modelling based on the density functional theory (DFT) was used to explore the structural, mechanical, and electronic properties of ten hydrides REH2 (RE = La, Ce, Pr, Nd, Sm, Tb, Dy, Ho, Er, Tm). From the present work, it can be noted that LaH2, CeH2, NdH2, and PrH2 compounds crystallizing in the hydrogen-rich cubic phase present good mechanical properties which could be of use to future applications in hydrogen storage. Furthermore, the electronic structures were also evaluated to provide a deep insight regarding their trends and confirm the metallic character of these systems. While, HoH2, DyH2, ErH2, TbH2, TmH2, SmH2 hydrides are mainly hard and rigid systems with high values of the bulk modulus (B), shear modulus (G), Young's modulus (E), micro-hardness (H), and low values of B/G ratio. More significantly, the adopted principal component analysis (PCA) provided an advantageous technique in selecting and identifying the minimum of inputs variables necessary to capture all information of the systems. 相似文献
57.
NO2 fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO2 fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO2 fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy. 相似文献
58.
Seok Su Sohn Alisson Kwiatkowski da Silva Yuji Ikeda Fritz Krmann Wenjun Lu Won Seok Choi Baptiste Gault Dirk Ponge Jrg Neugebauer Dierk Raabe 《Advanced materials (Deerfield Beach, Fla.)》2019,31(8)
Severe lattice distortion is a core effect in the design of multiprincipal element alloys with the aim to enhance yield strength, a key indicator in structural engineering. Yet, the yield strength values of medium‐ and high‐entropy alloys investigated so far do not substantially exceed those of conventional alloys owing to the insufficient utilization of lattice distortion. Here it is shown that a simple VCoNi equiatomic medium‐entropy alloy exhibits a near 1 GPa yield strength and good ductility, outperforming conventional solid‐solution alloys. It is demonstrated that a wide fluctuation of the atomic bond distances in such alloys, i.e., severe lattice distortion, improves both yield stress and its sensitivity to grain size. In addition, the dislocation‐mediated plasticity effectively enhances the strength–ductility relationship by generating nanosized dislocation substructures due to massive pinning. The results demonstrate that severe lattice distortion is a key property for identifying extra‐strong materials for structural engineering applications. 相似文献
59.
Jiahuan Yan Hua Pang Lin Xu Jie Yang Ruge Quhe Xiuying Zhang Yuanyuan Pan Bowen Shi Shiqi Liu Lianqiang Xu Jinbo Yang Feng Pan Zhiyong Zhang Jing Lu 《Advanced Electronic Materials》2019,5(7)
The merging 2D semiconductor tellurene (2D Group‐VI tellurium) is a possible channel candidate for post‐silicon field‐effect transistor (FETs) due to its high carrier mobility, high drive current, and excellent air stability. The performance limits of sub‐5‐nm ML tellurene metal‐oxide‐semiconductor FETs (MOSFETs) are explored by employing exact ab initio quantum transport simulations. An optimized p‐type ML tellurene MOSFET meets both the high performance (along both the armchair and the zigzag directions) and the low power (along the armchair direction) requirements of the International Technology Roadmap for Semiconductors (ITRS) at a gate length of 4 nm with a negative capacity dielectric. Hence, choosing ML tellurene as the channel material provides a novel route to continue the Moore's law to 4 nm. 相似文献
60.
The first-principles study of the structural, elastic and electronic properties of the M 2 XC phases depending on the type of M transition metal (M are Ti and Cr) and on X (X are Ga and Al) was reported. The calculations are performed using the pseudo-potential plane-wave approach in both the local density and generalized gradient approximations. The elastic constants are calculated using the static finite strain technique. Features such as structural and elastic parameters, Debye temperature, sound velocities and their pressure dependence have been investigated. In agreement with experimental and previous theoretical findings, it is found that the compressibility along a and c axis depends on the valence electron concentration (VEC). Correlations revealing the governing role of the X and M elements on the machinability indices of the material have been examined. The electronic properties have been discussed in terms of chemical bonding showing that bonding is due to Md-Cp and Md-Xp hybridizations. M-C bonds are stiffer than M-X ones and Al-Ti (Cr-C) bonds are stiffer than those corresponding to Ti-C (Al-Cr). It is shown that the stiffness of the M-X and M-C bonds increases with increasing the number of VEC. 相似文献