Related papers: Ordered H2O Structures on a Weakly Interacting Sur…
Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a twofold anomaly in the respective dispersion curves. In order to explain this unusual behavior we performed density-functional theory calculations of…
Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H$_{2}$O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of…
Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…
Ultraviolet irradiation of ice is of great interest for understanding the chemistry in both atmospheric and astrophysical environments. In interstellar space, photodissociation of H2O molecules can be a driving force behind the chemistry on…
In 2011, hydrogen peroxide (HOOH) was observed for the first time outside the solar system (Bergman et al., A&A, 2011, 531, L8). This detection appeared a posteriori quite natural, as HOOH is an intermediate product in the formation of…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have…
This work aimed first at growing high quality bulk $\alpha$-GeO$_2$ crystals in their Quartz iso-structural form ($\alpha$-SiO$_2$), using a high temperature flux method. By optimizing the flux composition and the geometry and orientation…
Although deuterium enrichment of water may provide an essential piece of information in the understanding of the formation of comets and protoplanetary systems, only a few studies up to now have aimed at deriving the HDO/H2O ratio in…
Near-Earth objects (NEOs) are excellent laboratories for testing processes that affect airless bodies, as well as informing us about Solar System history. Though most NEOs are nominally anhydrous because they formed inside the Solar System…
We report the controlled growth of single crystals of intercalated layered Lu$ _{1+n} $Fe$ _{2+n} $O$ _{4+3n-\delta} $ ($ n $=1,2) with different oxygen stoichiometries ${\delta}$. For the first time crystals sufficiently stoichiometric to…
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify…
The morphology of epitaxial structures formed in solidification of liquid Au films on the Au(110) surface was studied by molecular dynamics simulation based on a many--body interatomic potential. The (1x2) reconstructed and smooth phase at…
The emergence of two-dimensional (2D) materials launched a fascinating frontier of flatland electronics. Most crystalline atomic layer materials are based on layered van der Waals materials with weak interlayer bonding, which naturally…
Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…
In this report we present a theoretical investigation of the potential-energy diagram for water formation from adsorbed O and H species on Rh(111) and Pt(111) surfaces. The study is based on accurate first-principles calculations applying…
The interaction of water with surfaces is crucially important in a wide range of natural and technological settings. In particular, at low temperatures, unveiling the atomistic structure of adsorbed water clusters would provide valuable…
The structure of a new member of the AxCoO2 x nH2O family (A=Li,Na,K) was determined by high-resolution synchrotron X-ray powder diffraction. Layered lithium cobalt oxide hydrate LixCoO2 x 2H2O crystallizes in a disordered monoclinic…
High energy x-ray diffraction is used to investigate the bulk oxygen ordering properties of YBa_2Cu_3O_{6+x}. Superstructures of Cu-O chains aligned along the b axis and ordered with periodicity ma, along the a axis have been observed. For…