Related papers: Metallic nanowires: multi-shelled or filled ?
Assembled metal/insulator nanoparticles with a core/shell geometry provide access to materials containing a large number (>106) of tunneling barriers. We demonstrate the production of ceramic coated metal nanoparticles exhibiting an…
We present and discuss an algorithm to identify and characterize the long icosahedral structures (staggered pentagonal nanowires with 1-5-1-5 atomic structure) that appear in Molecular Dynamics simulations of metallic nanowires of different…
The attractive branch of the interaction potentials with the surface of gold have been computed for a large variety of atomic systems: the hydrogen atom, noble gases (He, Ne, Ar, Kr, Xe), alkali atoms (Li, Na, K, Rb, Cs) and alkaline atoms…
To investigate cylindrical ultrathin copper nanowires, we performed atomistic simulations using the steepest descent method. The stable structures of the cylindrical ultrathin copper nanowires were multi-shell packs composed of coaxial…
We calculate electronic charge and heat transport in tubular nanowires generated by a temperature gradient or a chemical potential bias. These nanowires correspond to semiconductor core-shell nanowires with insulating (undoped) core and…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…
The architecture of novel metallic mesostructures obtained via self-organization of growing nanowires has been investigated. Seashell, fungus and lotus leafshaped structures are reproducibly formed by programmable pulse current…
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…
Combined gold and silicon nano-system has spurred tremendous interest in the scientific community due to its application in different metal-semiconductor electronic devices and solar driven water splitting cells. Silicon, fabricated on gold…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…
Atomic structures of quasi-one-dimensional (1D) character can be grown on semiconductor substrates by metal adsorption. Significant progress concerning study of their 1D character has been achieved recently by condensing noble metal atoms…
Aluminum oxide nanoparticles are increasingly sought in numerous technological applications. However, as the nanoparticles grow during the synthesis, two phase transitions occur. At the nanoscale, numerical simulation of the stability of…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
Molecular dynamic simulations are used to study the heating of a gold nanorod of 2624 atoms. We show that roughening of surface {110} facets leads to a shape transformation and structural rearrangement of surface and bulk atoms in the rod,…
Pt-based bimetallic nanoparticles have attracted significant attention as a promising replacement for expensive Pt nanoparticles. In the systematic design of bimetallic nanoparticles, it is important to understand their preferred atomic…
Atomically thin materials exhibit electronic and optical properties distinct from their three-dimensional counterparts. For metals, particularly gold, monolayer studies remain largely unexplored due to fabrication and characterisation…
The recent experimental observation of a metal-insulator transition in two dimensions prompts a re-examination of the theory of disordered interacting systems. We argue that the existing theory permits the existence of a metallic phase and…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…