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The shape of metallic constrictions of nanoscopic dimensions (necks) formed using a scanning tunneling microscope (STM) is shown to depend on the fabrication procedure. Submitting the neck to repeated plastic deformation cycles makes…
Shape anisotropy of colloidal nanoparticles has emerged as an important design variable for engineering assemblies with targeted structure and properties. In particular, a number of polyhedral nanoparticles have been shown to exhibit a rich…
A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…
We present a new numerical scheme to study systems of non-convex, irregular, and punctured particles in an efficient manner. We employ this method to analyze regular packings of odd-shaped bodies, not only from a nanoparticle but also both…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
Shape and multiple shape coexistence of nuclei are investigated throughout the nuclear chart by calculating the low-lying spectra and the quadrupole shape invariants for even-even nuclei with $10\leq Z\leq 104$ from the proton drip line to…
We have theoretically investigated a generation of entangled photons from biexcitons in a semiconductor film with thickness in nano-to-bulk crossover regime. In contrast to the cases of quantum dots and bulk materials, we can highly control…
Colloidal crystals are used to understand fundamentals of atomic rearrangements in condensed matter and build complex metamaterials with unique functionalities. Simulations predict a multitude of self-assembled crystal structures from…
Our theoretical examination of second and third harmonic generation from metal-based nanostructures predicts that nonlocal and quantum tunneling phenomena can significantly exceed expectations based solely on local, classical…
We report the results from a computational study of the self-assembly of amphiphilic di-tethered nanospheres using molecular simulation. As a function of the interaction strength and directionality of the tether-tether interactions, we…
We address a long-standing problem in colloid and nanoparticle science: particle shape selection in solution synthesis. Our main finding is that a proper balance of two processes, preferential attachment of transported monomers at the…
Topology is being widely adopted to understand and to categorize quantum matter in modern physics. The nexus of topology orders, which engenders distinct quantum phases with benefits to both fundamental research and practical applications…
The nanostructural evolution of the strain-induced structural phase transition in BiFeO3 is examined. Using high-resolution X-ray diffraction and scanning-probe microscopy-based studies we have uniquely identified and examined the numerous…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
Tho-photon absorption holds potential for many practical applications. We theoretically investigate the onset of this phenomenon in a semiconductor quantum dot -- metallic nanoshell composite subjected to a resonant CW excitation.…
Plastic deformation mechanisms have been investigated in the MAX phase Ti2AlN. Nanoindentation has been used to induce plastic deformation in a single grain, and a Transmission Electron Microscopy (TEM) lamella has been extracted in cross…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…