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The results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average…
The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidized monovacancies are considered for different oxygen…
The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…
Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the…
The discovery of superconductivity with onset temperature of ~80 K in pressurized bilayer Ruddlesden-Popper La3Ni2O7-d has attracted much attention. Despite intense research, determination of the exact oxygen content and understanding of…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
Graphene is a fascinating 2D material that is being widely investigated for use in electronic devices due to its unique electronic and materials properties. Also, because of its high thermal stability and inertness, it is considered a…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically…
Phosphorene is a promising two dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this…
Natural oxidation is a common degradation mechanism of both mechanical and electronic properties for most of the new two-dimensional materials. From another perspective, controlled oxidation is an option to tune material properties,…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly…
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…
We systematically study the dissociation of H2 molecules on the {\beta}-Ga2O3 (100)B surface, with the influences of surface oxygen vacancy being considered. After introducing the surface oxygen vacancy, the nearest topmost O(I) atom…
We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calculations. Charge transfer from the Ti atoms to the nanotube…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
The detection, removal and reduction of hydrogen peroxide is of significant importance for its increasing application in the areas of environment, food, electrochemistry and clinical laboratory. Herein the dissociative adsorption behavior…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…