Variation of specific morphological traits and ploidy level of five "aegilops" l. species in Morocco

Variation of specific morphological traits and ploidy level of five Aegilops L. species in Morocco.The genus Aegilops L. represents an important natural source of useful genes for wheat breeding, with particular emphasis on biotic and abiotic stress resistance. For successful crosses, the primarily step is to select appropriate Aegilops accessions. In this paper, we studied five Moroccan species of an Aegilops collection on the basis of spike structure and chromosome number. Twenty-eight specific morphological characters were used to differentiate the species. Statistical analyses, in particular the DFA, allowed the characterization of the genetic variability of the species; the two first standardized axes explained 96,2% of the total variability and 100% of the entities were classified within their own group. In addition, the dendrogram constructed using morphological data reveals a significant variability within and between species. Cytogenetic study revealed four species, A. geniculata Roth, A. triuncialis L., A. ventricosa Tausch and A. peregrina Maire & Weiller, to be tetraploid. However, A. neglecta Req. ex. Bertol., where only two accessions are represented in the collection, revealed to be hexaploid, and can then be classified as A. neglecta subsp. recta Chennav

Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl

Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important method to obtain them. Density Functional Theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EoS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EoS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl. Our results reveal i) a remarkable improvement over the performance of standard Local Density Approximation and Generalized Gradient Approximation functionals for all these properties and phase transition boundary, as well as ii) great sensitivity of anharmonic effects on the choice of XC functional

Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers

We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimantadine isomers with the functional groups bonded to different carbon sites. By comparing our results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples

Functionalized adamantane: fundamental building blocks for nanostructure self-assembly

We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-, bora-, and tetra-bora-adamantane, were found to be very stable in terms of energetics, consistent with available experimental data. Additionally, a hypothetical molecular crystal in a zincblende structure, involving the pair tetra-bora-adamantane and tetra-aza-adamantane, was investigated. This molecular crystal presented a direct and large electronic bandgap and a bulk modulus of 20 GPa. The viability of using those functionalized molecules as fundamental building blocks for nanostructure self-assembly is discussed

Crystal engineering using functionalized adamantane

We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen substitutional functionalizations, were considered to build zincblende and wurtzite crystals, and the resulting structures presented large bulk moduli and cohesive energies, wide and direct bandgaps, and low dielectric constants (low-$\kappa$ materials). Those properties provide stability for such structures up to room temperature, superior to those of typical molecular crystals. This indicates a possible road map for crystal engineering using functionalized diamondoids, with potential applications ranging from space filling between conducting wires in nanodevices to nano-electro-mechanical systems

Mid-infrared emission and absorption in strained and relaxed direct bandgap GeSn semiconductors

By independently engineering strain and composition, this work demonstrates and investigates direct band gap emission in the mid-infrared range from GeSn layers grown on silicon. We extend the room-temperature emission wavelength above ~4.0 {\mu}m upon post-growth strain relaxation in layers with uniform Sn content of 17 at.%. The fundamental mechanisms governing the optical emission are discussed based on temperature-dependent photoluminescence, absorption measurements, and theoretical simulations. Regardless of strain and composition, these analyses confirm that single-peak emission is always observed in the probed temperature range of 4-300 K, ruling out defect- and impurity-related emission. Moreover, carrier losses into thermally-activated non-radiative recombination channels are found to be greatly minimized as a result of strain relaxation. Absorption measurements validate the direct band gap absorption in strained and relaxed samples at energies closely matching photoluminescence data. These results highlight the strong potential of GeSn semiconductors as versatile building blocks for scalable, compact, and silicon-compatible mid-infrared photonics and quantum opto-electronics

Strain engineering in Ge/GeSn core/shell nanowires

Strain engineering in Sn-rich group IV semiconductors is a key enabling factor to exploit the direct band gap at mid-infrared wavelengths. Here, we investigate the effect of strain on the growth of GeSn alloys in a Ge/GeSn core/shell nanowire geometry. Incorporation of Sn content in the 10-20 at.% range is achieved with Ge core diameters ranging from 50nm to 100nm. While the smaller cores lead to the formation of a regular and homogeneous GeSn shell, larger cores lead to the formation of multi-faceted sidewalls and broadened segregation domains, inducing the nucleation of defects. This behavior is rationalized in terms of the different residual strain, as obtained by realistic finite element method simulations. The extended analysis of the strain relaxation as a function of core and shell sizes, in comparison with the conventional planar geometry, provides a deeper understanding of the role of strain in the epitaxy of metastable GeSn semiconductors