New Cap-Holed AlP, GaP, and InP Nanotubes.

The structural, vibrational, and electronic properties of new inorganic X-phosphide nanotubes (-XPNT), with X = Al, Ga, or In and chirality of (5,5), are investigated. These new NTs display ends, with the features induced by the nonpassivated ends. Studies are based on density functional theory (DFT) using the M06-2X, PBE, and B3LYP functionals together with the LanL2DZ basis set.

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification.

Exploring Heusler based materials for different practical applications has drawn more and more attention. In this work, the structural, electronic, magnetic, and mechanical properties of NaTMGe (TM = all 3d transition metals) half-Heusler compounds have been systematically investigated using first-principles calculations. The TM modification plays a determinant role in the fundamental properties.

Tuning MoSO monolayer properties for optoelectronic and spintronic applications: effect of external strain, vacancies and doping.

Since the successful synthesis of the MoSSe monolayer, two-dimensional (2D) Janus materials have attracted huge attention from researchers. In this work, the MoSO monolayer with tunable electronic and magnetic properties is comprehensively investigated using first-principles calculations based on density functional theory (DFT). The pristine MoSO single layer is an indirect gap semiconductor with energy gap of 1.

Ferromagnetic half-metallicity of the cubic NaMgO perovskite: from bulk to (001) surfaces.

Exploration of new half-metallic materials for spintronic applications has drawn great attention from researchers. In this work, we investigate the structural, electronic, and magnetic properties of the NaMgO perovskite in the bulk and (001) surface conformations. The results show the half-metallic nature of bulk NaMgO generated by insulator spin-up channels with a large band gap of 6.

A study of the effects of the polarity of the solvents acetone and cyclohexane on the luminescent properties of tryptophan.

The luminescent properties of tryptophan in solvents less polar than water, such as acetone, and non-polar ones, such as cyclohexane, are experimentally studied and compared with theoretical calculations using time-dependent density functional theory (TD-DFT) methods. Since tryptophan may present different configurations and charge distributions, the most stable conformer is analyzed for both solvents, including its neutral and zwitterionic forms. To perform the simulation two clusters are proposed with the Zpt conformer in acetone: [Formula: see text] and [Formula: see text] , and four clusters with the Nag conformer in cyclohexane: (Trp)-(CH), (Trp)-(CH), (Trp)-(CH) and (Trp)-(CH), in order to conveniently emulate the concentration in each solvent by reducing the distance between adjacent tryptophan molecules as the concentration increases, since there is no control over the volume parameter.