Related papers: Density functional theory study of experimentally …
Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au$_{19}$ and Au$_{20}$ clusters. Au$_{20}$ has been reported to be a unique molecule having tetrahedral geometry, a…
Chemical interface damping is a change in the effective collision frequency of conduction band electrons in metal originating from a chemical change of the metal interface. In this work, we present in-situ ellipsometric measurements that…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
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…
Employing grazing-incidence small-angle X-ray scattering (GISAXS) and X-ray reflectivity (XRR), we demonstrate that films composed of polyethylene glycol (PEG)-grafted silver nanoparticles (AgNP) and gold nanoparticles (AuNP), as well as…
Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for these metals, H_fv is underestimated considerably by DFT. The…
We present classical molecular dynamics calculations of the behavior of copper and gold nanoparticles on a graphene sheet, sheared with a constant applied force $F_{\rm a}$. The force $F_{\rm s}$ acting on the particle from the substrate…
Hypothesis: Introducing charged terminal groups to polymers that graft nanoparticles enables Coulombic control over their assembly by tuning the pH and salinity of aqueous suspensions. Experiments: Gold nanoparticles (AuNPs) are grafted…
Scanning tunneling microscope data from a dinuclear Co(II) complex adsorbed on Au(111) are analysed using density functional theory calculations. We find that the interaction with the substrate substantially changes the geometry of the…
We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of approximation within density-functional theory and beyond:…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
The fatigue properties of 930 nm-thick Au films and 1 {\mu}m-thick Au film with a Ti interlayer are systematically investigated. The dominant damage behaviors of 930 nm-thick Au films under dynamic bending cyclic loading changed from…
Two-dimensional conjugated metal-organic frameworks hold great promise for applications in chemiresistive sensing, electrocatalysis, and energy storage. Their interfacial interaction with metal electrodes, which has been rarely…
Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long timescale dynamics of Au nanoclusters with far-reaching applications in energy and devices. This…
Hyperuniform many-body systems in $d$-dimensional Euclidean space are characterized by completely suppressed (normalized) infinite-wavelength density fluctuations, and appear to be endowed with novel exotic physical properties. In this…
In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely,…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
We report the chemical synthesis of Fe-core/Au-shell nanoparticles by a reverse micelle method, and the investigation of their growth mechanisms and oxidation-resistant characteristics. The core-shell structure and the presence of the Fe &…
Functionalization of nanoporous metallic materials enables the tailoring of surface chemistry and morphology in nanostructured materials, optimising their performance for electrocatalytic and sensor applications. Liquid phase chemical…