Related papers: Atomic and electronic structure transformations of…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
We study lead nanodroplets containing 147 to 1415 atoms at temperatures ranging from the bulk melting point up to the beginning of the evaporation regime. Molecular dynamics simulation and an embedded atom potential are used. The…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
In this paper, the thermal and structural properties of Cu-Au (Copper-Gold) Janus nanoparticles with a diameter of 5 nm are investigated by using molecular dynamics (MD) simulations within the interactions defined by the many-body embedded…
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by…
We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 atoms. The aluminium-aluminium interactions are modelled using…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Nanometer copper ferrite, as a kind of nanometer particle with catalytic activity, and its photothermal and magnetothermal effects as ferrite, can be widely used in different fields. It is a general way to obtain the nano effect of the…
Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…
This work reports a simple, novel, cost effective and eco-friendly electrolytic synthesis of silver nanoparticles using AgNO3 as metal precursor. The synthesis rate is much faster than other methods and this approach is suitable for large…
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…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
Debye temperature decrease, residual resistivity increase and electron-phonon coupling constant increase as crystallite size decreases have been found from electrical resistivity in temperature range 5 K to 300 K of well-characterized Ag…
The experimental critical temperature of systems of nanoparticles superconducting (Pb) and normal (Ag, Cu and Al) with a random distribution and sizes less than their respective coherence lengths, is governed by proximity effect as the…
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calculated as a function of bond length using density functional…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
We investigate the thermodynamic and transport properties of silver-substituted BaFe2As2 (122) crystals, up to ~4.5%. Similar to other transition-metal substitutions in 122, Ag diminishes the antiferromagnetic (TN) and structural (TS)…