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Diamond particles have many interesting properties and possible applications. However, producing diamond particles with well-defined shapes at scale is challenging because diamonds are chemically inert and extremely hard. Here, we show air…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Molecular self-assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, reliable strategies for realizing molecular assemblies with…
Nanoindentation, a common technique for probing the mechanical properties of crystalline materials, exhibits both surface and bulk-dominated responses that are linked to the parent crystal's elasticity and plasticity. For FCC crystals, the…
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…
Controlling the motion of macroscopic oscillators in the quantum regime has been the subject of intense research in recent decades. In this direction, opto-mechanical systems, where the motion of micro-objects is strongly coupled with laser…
Entanglement is one of the key measures of quantum correlations present in nanophotonic systems, with promising applications in quantum optics and beyond. Previous studies have shown that the degree of entanglement between two quantum dot…
Nematic colloids exhibit a large diversity of topological defects and structures induced by colloidal particles in the orientationally ordered liquid crystal host fluids. These defects and field configurations define elastic interactions…
Magnesium nanostructures find increased use in applications for hydrogen storage, catalysis, waste treatment, and heat storage to name a few. Currently, most nanoparticles are made using a chemical synthesis approach, necessitating the use…
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…
Nanoplasmonics has been used to enhance molecular spectroscopic signals, with exquisite spatial resolution down to the sub-molecular scale. By means of a rigorous, state-of-the-art multiscale model based on a quantum chemical description,…
Color center spins in diamond nanostructures are a key resource for emerging quantum technologies. Their innate surface proximity makes precise control of diamond surface chemistry essential for optimizing their functionality and charge…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
We present a theoretical study of the resonance fluorescence spectra of an optically driven quantum dot placed near a single metal nanoparticle. The metallic reservoir coupling is calculated for an 8-nm metal nanoparticle using a…
Photoinduced hyperthermia is a cancer therapy technique that induces death to cancerous cells via heat generated by plasmonic nanoparticles. While previous studies have shown that some nanoparticles can be effective at killing cancer cells…
Topological plasmonics offers new ways to manipulate light by combining concepts from topology and plasmonics, similar to topological edge states in photonics. However, designing such topological states remains challenging due to the…
Even the best quality 2D materials have non-negligible concentrations of vacancies and impurities. It is critical to understand and quantify how defects change intrinsic properties, and use this knowledge to generate functionality. This…
Sharp metal corners and tips support plasmons localized on the scale of the curvature radius -- superlocalized plasmons. We analyze plasmonic properties of nanoparticles with small and sharp corner- and tip-shaped surface perturbations in…
Control over multiple optical elements that can be dynamically rearranged to yield substantial three-dimensional structural transformations is of great importance to realize reconfigurable plasmonic nanoarchitectures with sensitive and…
Polymer-grafted nanoparticles are versatile building blocks that self-assemble into a rich diversity of mesostructures. Coarse-grained molecular simulations have commonly accompanied experiments by resolving structure formation pathways and…