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The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…
We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relatively rigid molecules, a diamondoid crystal, and one composed…
From raindrops to planets, the scattering of electromagnetic fields introduces exciting phenomena that can be utilized for display devices. Here, we designed an electrochromic nanoparticle on mirror (eNPoM) structure with core-shell…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Understanding the structure and chemical composition at the liquid-nanoparticle (NP) interface is crucial for a wide range of physical, chemical and biological processes. In this study, direct imaging of the liquid-NP interface by atom…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
The folding and structure of biomacromolecules depend on the 3D distributions of their constituents, which ultimately controls their functionalities and interactions with other biomacromolecules. Atom probe tomography (APT) with its…
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a tool for understanding and improving wet-chemical synthesis…
Using large-scale molecular dynamics simulations, we investigate the scaling of morphological and contact mechanics properties of Al and Cu nanoparticles (NPs) physisorbed on suspended graphene. The characteristic linear size of a NP ranges…
Atom probe tomography (APT) fills a crucial need in the characterization workflow of materials by its ability to inform the 3D chemical microstructure at the nanoscale. As with any characterization techniques, APT has strengths and…
The peculiar linear temperature-dependent swelling of core-shell microgels has been conjectured to be linked to the core-shell architecture combining materials of different transition temperatures. Here the structure of pNIPMAM-core and…
The short diffusion lengths in insertion battery nanoparticles render the capacitive behavior of bounded diffusion, which is rarely observable with conventional larger particles, now accessible to impedance measurements. Coupled with…
A small percentage of dopant atoms can completely change the physical properties of the host material. For example, chemical doping controls the electronic transport behavior of semiconductors and gives rise to a wide range of emergent…
Using nanometer spatial resolution electron-energy loss spectroscopy (EELS), energy dispersive X-ray spectroscopy (EDS), and cathodoluminescence (CL) mapping, we demonstrate that Au alloys containing a poor plasmonic metal (Pd) can…
Nanodiamond (ND) hosting nitrogen-vacancy (NV) centers is a promising platform for quantum sensing applications. Sensitivity of the applications using NV centers in NDs is often limited due to presence of paramagnetic impurity contents near…
Many typical nanoscale structures consist of dielectric nanoparticles with an inevitable oxide-generated coating around them. Depending on the fabrication techniques, these coatings may not be homogeneous, and their distortion can cause…
Nanocomposite NiO:Au thin films, formed by gold nanoparticles embedded in a nickel oxide matrix, have been grown by reactive pulsed laser deposition (R-PLD). Two actively synchronized nanosecond laser sources, a KrF excimer laser (248 nm)…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
We describe the quantitative refinement of nanoparticle structures from gold nanoparticles probed by ultrafast electron crystallography (UEC). We establish the equivalence between the modified radial distribution function employed in UEC…