Oxygen isotopic composition of an enstatite ribbon of probable cometary origin.

Filamentary enstatite crystals are found in interplanetary dust particles (IDPs) of likely cometary origin but are very rare or absent in meteorites. Crystallographic characteristics of filamentary enstatites indicate that they condensed directly from vapor. We measured the O isotopic composition of an enstatite ribbon from a giant cluster IDP to be δ18O = 25 ± 55, δ17O = -19 ± 129, Δ17O = -32 ± 134 (2σ errors), which is inconsistent at the 2σ level with the composition of the Sun inferred from the Genesis solar wind measurements. The particle's O isotopic composition, consistent with the terrestrial composition, implies that it condensed from a gas of nonsolar O isotopic composition, possibly as a result of vaporization of disk region enriched in 16O-depleted solids. The relative scarcity of filamentary enstatite in asteroids compared to comets implies either that this crystal condensed from dust vaporized in situ in the outer solar system where comets formed or it condensed in the inner solar system and was subsequently transported outward to the comet-forming region.

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files.

We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1-3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs.

Strain and the optoelectronic properties of nonplanar phosphorene monolayers.

Lattice kirigami, ultralight metamaterials, polydisperse aggregates, ceramic nanolattices, and 2D atomic materials share an inherent structural discreteness, and their material properties evolve with their shape. To exemplify the intimate relation among material properties and the local geometry, we explore the properties of phosphorene--a new 2D atomic material--in a conical structure, and document a decrease of the semiconducting gap that is directly linked to its nonplanar shape. This geometrical effect occurs regardless of phosphorene allotrope considered, and it provides a unique optical vehicle to single out local structural defects on this 2D material. We also classify other 2D atomic materials in terms of their crystalline unit cells, and propose means to obtain the local geometry directly from their diverse 2D structures while bypassing common descriptions of shape that are based from a parametric continuum.

Intrinsic Defects, Fluctuations of the Local Shape, and the Photo-Oxidation of Black Phosphorus.

Black phosphorus is a monatomic semiconducting layered material that degrades exothermically in the presence of light and ambient contaminants. Its degradation dynamics remain largely unknown. Even before degradation, local-probe studies indicate non-negligible local curvature-through a nonconstant height distribution-due to the unavoidable presence of intrinsic defects. We establish that these intrinsic defects are photo-oxidation sites because they lower the chemisorption barrier of ideal black phosphorus (>10 eV and out of visible-range light excitations) right into the visible and ultraviolet range (1.6 to 6.8 eV), thus enabling photoinduced oxidation and dissociation of oxygen dimers. A full characterization of the material's shape and of its electronic properties at the early stages of the oxidation process is presented as well. This study thus provides fundamental insights into the degradation dynamics of this novel layered material.