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Transition-metal nanoclusters exhibit structural and electronic properties that depend on their size, often making them superior to bulk materials for heterogeneous catalysis. However, their performance can be limited by sulfur poisoning.…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
In this study nanoscale structure and associated energy dissipation behavior of nanoparticulates of tungsten disulphide (WS2) and nanoparticles of gold (Au) were investigated by advanced scanning probe and electron microscopy techniques.…
Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as clusters…
Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
We have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory and quantum Monte Carlo (QMC) calculations.…
Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed…
Using a combination of numerical simulations and atom-probe tomography experiments, we determine the interfacial energy of Cu nanocrystals precipitated within the amorphous matrix of FINEMET (molar composition Fe72.89Si16.21B6.90Nb3Cu1).…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calculated as a function of bond length using density functional…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…