相关论文: Pair and Many-body Interactions Between Ligated Au…
The self-assembly of pyridyl-functionalized triazine (T4PT) was studied on Au(111) using low-temperature scanning tunneling microscopy (STM) under ultra-high vacuum conditions combined with density functional theory (DFT) calculations. In…
We investigate the effective interactions between two nanoparticles (or colloids) immersed in a solvent exhibiting two-phase separation. Using a non-local density functional theory, we determine the dependence of the effective potential on…
Geometry, electronic structure, and magnetic properties of methylthiolate-stabilized Au$_{25}$L$_{18}$ and MnAu$_{24}$L$_{18}$ (L = SCH$_3$) clusters adsorbed on noble-metal (111) surfaces have been investigated by using spin-polarized…
Using molecular dynamics simulations of many junction stretching processes we analyze the thermopower of silver (Ag), gold (Au), and platinum (Pt) atomic contacts. In all cases we observe that the thermopower vanishes on average within the…
The effective interaction between charged colloidal particles confined between two planar like-charged walls is investigated using computer simulations of the primitive model describing asymmetric electrolytes. In detail, we calculate the…
An amphiphilic nature of the surfactant-like peptides is responsible for their propensity to aggregate at the nanoscale. These peptides can be readily used for a non-covalent functionalization of nanoparticles and macromolecules. This work…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
We report here an atomistic study of the mechanical deformation of AuxCu(1-x) atomic-size wires (NWs) by means of high resolution transmission electron microscopy (HRTEM) experiments. Molecular dynamics simulations were also carried out in…
We present solutions of the BCS gap equation in the channels ${}^1S_0$ and ${}^3P_2-{}^3F_2$ in neutron matter based on nuclear interactions derived within chiral effective field theory (EFT). Our studies are based on a representative set…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
We present charged particle densities as a function of pseudorapidity and collision centrality for the 197Au+197Au reaction at sqrt{s_{NN}}=130 GeV. An integral charged particle multiplicity of 3860+/-300 is found for the 5% most central…
Nanomaterials based on MoS2 are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and transition metal dichalcogenides in general have recently…
In a Drude-like model for the conduction electrons of Metal Nanoparticles (MNPs) in a periodic linear chain, considering dipole-dipole interactions of adjacent particles, an analytical expression is derived for each particle permittivity…
Precious metal alloys enables new possibilities to tailor materials for specific optical functions. Here we present a systematic study of the effects of a nanoscale alloying on the permittivity of Au-Ag-Cu metals at 38 different atomic…
Capping ligands are crucial to synthesize colloidal nanoparticles with novel functional properties. However, the interaction between capping ligands and their interaction with the crystallographic surfaces of nanoparticles during colloidal…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
We study the behavior of charged spherical Au nanoparticles in a nanofluidic slit as a function of the separation of the symmetrically charged confining surfaces. A dedicated setup called the nano-fluidic confinement apparatus (NCA) allows…
Ions are critical to the structure and stability of polyelectrolytes such as nucleic acids. In this work, we systematically calculated the potentials of mean force between two like-charged nanoparticles in salt solutions by Monte Carlo…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
In radiobiological experiments, the cells can either float in suspension or adhere to the walls of the sample holder. When irradiation is performed in the presence of dose modifying agents such as gold nanoparticles (AuNPs), the different…