During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science—promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Synthesis and catalytic properties of metal nanoparticles: Size, shape, support, composition, and oxidation state effects

Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research

Surface composition analysis by low-energy ion scattering

The technological evolution has been progressing for centuries and will possibly increase at a higher rate in the 21st century. Currently, in this age of nanotechnology, the discovery of more economical and sustainable novel materials has considerably increased. The abundance of two-dimensional (2D) materials has endowed them with a broad material platform in technical studies and in the expansion of nano- and atomic-level applications. The innovation of graphene has motivated considerable attention to the study of other novel 2D materials, known as modern day “alchemy”, by which scientists are trying to convert most possible periodic table elements into 2D material structures and forms. 2D material devices with high quality and good optical encoder performance have a multitude of industrial applications. However, their stability and large size restrict their applications, but these problems can be overcome by functionalization and substrate-based formation of 2D materials. Therefore, via this review, first, basic attributes of 2D materials are described, and the mechanisms to further enhance their properties are also summarized. Second, the applications of 2D materials are discussed, along with their advantages and disadvantages. Finally, some effective device-fabrication approaches, such as heterostructure approaches, are applied to further enhance the properties of 2D materials; their novel device applications and opportunities are also presented. This updated review may provide new avenues for 2D material synthesis and development of more efficient devices compared to conventional devices in different fields.

Recent developments in emerging two-dimensional materials and their applications

The oxidation of Pd(111) leads to an incommensurate surface oxide, which was studied by the use of scanning tunneling microscopy, surface x-ray diffraction, high resolution core level spectroscopy, and density functional calculations. A combination of these methods reveals a two-dimensional structure having no resemblance to bulk oxides of Pd. Our study also demonstrates how the atomic arrangement of a nontrivial incommensurate surface can be solved by molecular dynamics in a case where experimental techniques alone give no solution.

Two-dimensional oxide on Pd(111).

The initial oxidation of Rh(100) has been studied using high resolution core level spectroscopy, low energy electron diffraction, surface x-ray diffraction, scanning tunneling microscopy, and density functional theory. We report a structural study of an oxygen induced structure displaying a c(8x2) periodicity at an oxygen pressure above 10(-5) mbar and using a sample temperature of 700 K. Our experimental and theoretical data demonstrate that this structure is due to the formation of a thin surface oxide with a hexagonal trilayer O-Rh-O structure.

Structure of a thin oxide film on Rh(100)

Growth and decay of the Pd(111)-Pd5O4 surface oxide : Pressure-dependent kinetics and structural aspects

Scanning tunneling microscopy studies of vanadium oxides grown on Pd(111) show interesting structures especially in the low-coverage region. Evaporation of V in an oxygen background at elevated sample temperature (250°C) results in the formation of a nonperiodic honeycomb-like structure growing from the steps, which starts to transform into an ordered phase at a vanadium coverage of 0.2 ML (monolayer). At 0.31 ML the entire surface is covered by this well-ordered open (4x4) structure. Annealing this structure in H 2 atmosphere transforms the phase into a V 2 O 3 surface oxide with (2×2) periodicity, whose optimal coverage is reached at 0.5 ML vanadium. Models for both ordered structures have been suggested before on the basis of ab initio density-functional theory (DFT) calculations and molecular-dynamics simulations and these models are now unambiguously confirmed by quantitative low-energy electron-diffraction (LEED) analyses. In the (4 × 4) phase, the V atoms are surrounded by four oxygen atoms in an unusual tetrahedral coordination leading to a V 5 O 1 4 stoichiometry. This tetrahedral coordination allows the oxide to adopt open loosely packed two-dimensional (2D) and 1 D structures, which are stabilized by the surface-oxide interface energy. Furthermore, it is shown that state of the art DFT calculations can indeed predict complex structures exactly as well as that modern quantitative LEED is capable of dealing with very large unit cells.

C Klein

Papers

Two-dimensional oxide on Pd(111).

Structure of a thin oxide film on Rh(100)

Growth and decay of the Pd(111)-Pd5O4 surface oxide : Pressure-dependent kinetics and structural aspects

Vanadium surface oxides on Pd(111): A structural analysis

Reconstruction of the clean and H covered ''magnetic live surface layer'' of Fe films grown on Cu(100)