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Atomically transparent vertically aligned ZnO-based van der Waals material have been developed by surface passivation and encapsulation with atomic layers of MgO using materials by design; the physical properties investigated. The…
Experimental results on the thermal desorption of benzene (C6H6) from amorphous silica (SiO2) are presented. The amorphous SiO2 substrate was imaged using atomic force microscopy (AFM), revealing a surface morphology reminiscent of that of…
H$_2$CO ice on dust grains is an important precursor of complex organic molecules (COMs). H$_2$CO gas can be readily observed in protoplanetary disks and may be used to trace COM chemistry. However, its utility as a COM probe is currently…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
Monolayer two-dimensional transitional metal dichalcogenides, such as MoS2, WS2 and WSe2, are direct band gap semiconductors with large exciton binding energy. They attract growing attentions for opto-electronic applications including solar…
Controlling interfacial interactions in magnetic/topological insulator heterostructures is a major challenge for the emergence of novel spin-dependent electronic phenomena. As for any rational design of heterostructures that rely on…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
Topological insulators are a class of materials with insulating bulk but protected conducting surfaces due to the combination of spin-orbit interactions and time-reversal symmetry. The surface states are topologically non-trivial and robust…
The electronic structure of an atomic-layer-deposited MoS2 monolayer on SiO2 was investigated using X-ray absorption spectroscopy (XAS) and synchrotron X-ray photoelectron spectroscopy (XPS). The angle-dependent evolution of the XAS spectra…
Observations by ISO and Spitzer towards young stellar objects (YSOs) showed that CO$_2$ segregates in the icy mantles covering dust grains. Thermal processing of ice mixture was proposed as responsible for the segregation. Although several…
Ni-W based medium heavy alloys offer a promising pathway to bridge the density-strength gap between tungsten heavy alloys and ultrahigh-strength steels. In this study, the effects of W concentration on short-range order (SRO), deformation…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
The Si+SO$_2$ reaction is investigated to verify its impact on the abundances of molecules with astrochemical interest, such as SiS, SiO, SO and others. According to our results Si($^3$P) and SO$_2$ react barrierlessly yielding only the…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
[Abridged] Observations of protoplanetary disks suggest that they are depleted in gas-phase CO. It has been posed that gas-phase CO is chemically consumed and converted into less volatile species through gas-grain processes. Observations of…
Carbon-elastomer composites exhibit complex piezoresistive behaviour that cannot be fully explained by existing macroscopic or microstructural models. In this work, we introduce a network-based modelling methodology to explore the…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
Based on first-principles calculations, we investigate the energetic stability and the electronic properties of (i) a single layer phosphorene (SLP) adsorbed on the amorphous sio2 surface (SLP/a-sio2), and (ii) the further incorporation of…