Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Authors: Sajjad, Saira; Hashmi, Muhammad Ali; Mahmood, Tariq; Ayub, Khurshid
Abstract
Both exohedral and endohedral complexes of second row elements doped X12Y12 (X = B, Al and Y = P) nano-cages are evaluated for thermodynamic stabilities, electronic properties and kinetic barriers. Interaction energies are calculated to deeply perceive the stability of these complexes. Further, inter-conversion of exohedral and endohedral complexes is explored through an unprecedented approach, where 2nd row elements translate into nano-cages through boundary crossing. Subsequently, the kinetic barriers for encapsulation and decapsulation are also investigated through PES scanning of all elements by passing through hexagon of nano-cages. Systematic investigations revealed that due to larger diameter, AlP nanocage exhibits low encapsulation barriers in comparison to BP nano-cage. Such as; the encapsulation barrier of F@AlP (7.57 kcal mol(-1)) is lower than that of F@BP (129.78 kcal mol(-1)). Moreover, distortion of nano-cages due to translation of elements is also estimated by distortion energies. Large distortion energies of 113.81/118.39 kcal mol(-1) are noticed for exo-B@AlP/exo-C@BP complexes. In addition, the electronic properties for all the complexes are probed and depicted that the endohedral doping have remarkable influence on the electronic properties of the nanocage in comparison to exohedral doping. NBO charge analysis shows that Be metal delivers charges of 0.08 vertical bar e vertical bar/ 0.03 vertical bar e vertical bar to the AlP/BP nanocage, causing the later more electron rich. Contrary to Be, all other doped atoms show negative charges. (C) 2020 Elsevier Inc. All rights reserved.
Simulating optical top-of-atmosphere radiance satellite images over snow-covered rugged terrain
CRYOSPHERE
Authors: Lamare, Maxim; Dumont, Marie; Picard, Ghislain; Larue, Fanny; Tuzet, Francois; Delcourt, Clement; Arnaud, Laurent
Abstract
The monitoring of snow-covered surfaces on Earth is largely facilitated by the wealth of satellite data available, with increasing spatial resolution and temporal coverage over the last few years. Yet to date, retrievals of snow physical properties still remain complicated in mountainous areas, owing to the complex interactions of solar radiation with terrain features such as multiple scattering between slopes, exacerbated over bright surfaces. Existing physically based models of solar radiation across rough scenes are either too complex and resource-demanding for the implementation of systematic satellite image processing, not designed for highly reflective surfaces such as snow, or tied to a specific satellite sensor. This study proposes a new formulation, combining a forward model of solar radiation over rugged terrain with dedicated snow optics into a flexible multi-sensor tool that bridges a gap in the optical remote sensing of snow-covered surfaces in mountainous regions. The model presented here allows one to perform rapid calculations over large snow-covered areas. Good results are obtained even for extreme cases, such as steep shadowed slopes or, on the contrary, strongly illuminated sun-facing slopes. Simulations of Sentinel-3 OLCI (Ocean and Land Colour Instrument) scenes performed over a mountainous region in the French Alps allow us to reduce the bias by up to a factor of 6 in the visible wavelengths compared to methods that account for slope inclination only. Furthermore, the study underlines the contribution of the individual fluxes to the total top-of-atmosphere radiance, highlighting the importance of reflected radiation from surrounding slopes which, in midwinter after a recent snowfall (13 February 2018), accounts on average for 7% of the signal at 400 nm and 16% at 1020 nm (on 13 February 2018), as well as of coupled diffuse radiation scattered by the neighbourhood, which contributes to 18% at 400 nm and 4% at 1020 nm. Given the importance of these contributions, accounting for slopes and reflected radiation between terrain features is a requirement for improving the accuracy of satellite retrievals of snow properties over snow-covered rugged terrain. The forward formulation presented here is the first step towards this goal, paving the way for future retrievals.