Related papers: Density functional theory study of experimentally …
Amphiphilic phospholipids and nanoparticles functionalized with hydrophobic capping ligands have previously been extensively investigated for their capacity to self-assemble into Langmuir monolayers at the air/water interface. However,…
Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a strong…
In this paper, we explore the effect of H and its bonding configurations on the defect state density and orbital localization of hydrogenated amorphous Si (a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory (DFT)…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
Using spin waves we directly probe the interface of an exchange biased Ni$_{80}$Fe$_{20}$/Ir$_{25}$Mn$_{75}$ film which has been modified by the presence of an Au dusting layer. Combining this experimental data with a discretised simulation…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
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…
We report on the gold assisted epitaxial growth of Ge nanostructures under ultra high vacuum (UHV) conditions (\approx3\times 10-10 mbar) on clean Ge (100) surfaces. For this study, \approx2.0 nm thick Au samples were grown on the substrate…
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on the combination of density functional theory with dynamical…
The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…
Recent advances in the experimental growth and control of disordered thin films, heterostructures, and interfaces provide a fertile ground for the observation and characterisation of the collective superconducting excitations emerging below…
Electron holography in a transmission electron microscope was applied to measure the phase shift induced by Au clusters as a function of the cluster size. Large phase shifts Df observed for small Au clusters cannot be described by the…
Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies and lattice constants are in excellent agreement with…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
Graphene-metal nanoparticle hybrid materials potentially display not only the unique properties of metal nanoparticles and those of graphene, but also additional novel properties due to the interaction between graphene and nanoparticles.…