Related papers: First-principles atomistic Wulff constructions for…
We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…
Stable and metastable metallic nanoparticles exhibit unique properties compared to the bulk, with potentially important applications for catalysis. This is in particular the case for the AgPt alloy that can exhibit the ordered L1$_1$…
We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…
Nanocrystals, used as building blocks, may self-assemble in long-range ordered assemblies socalled supracrystals. Different structures FCC, BCC but also Frank-Kasper phases have been observed and the roles of the soft ligands surrounding…
Defect engineering in two-dimensional (2D) materials is essential for advancing applications such as gas sensing, single-atom catalysis, and guided nanoparticle self-assembly, enabling the creation of materials with tailored…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
Relativistic $^{238}$U+$^{238}$U collisions have recently been used to extract the quadrupole shape of $^{238}$U. In this study, we employ state-of-the-art three-dimensional (3D) lattice covariant density functional theory (CDFT) with…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…
Solvation of gold nanoparticles passivated with end group functionalized alkylthiols, namely CH$_3$, NH$_2$ or COOH is studied in solvents of varying degrees of repulsion-dispersion and electrostatic interactions ranging from strongly polar…
The origin of the anomalously compliant behavior of nanoporous gold is studied by comparing the elasticity obtained from molecular dynamics (MD) and finite element method (FEM) simulations. Both models yield a compliance, which is much…
In this paper, we have tried to find out the origin of magnetism in Gold nanoparticles (Au- NPs). We observe that upon incorporating Gold nanoparticles (Au-NPs) in Fe3O4 nanoparticle medium the net magnetisation increases compared to the…
Metallic nanoclusters displaying electronic shell structure exhibit the special feature of a correlation between their geometry and the number of delocalized electrons . Their shape evolution can be described as a quantum oscillation…
We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As the electrodes are pulled apart, we find that it becomes…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
Nucleation is very common physical phenomena that occur at the microscopic scale. However, due to the presence of nucleation barriers, the time scale of nucleation is usually much longer than that of microscopic particle dynamics. These…
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…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
Gold nanoparticles (AuNPs) play an important role in fundamental research and development due to their versatile applications and biocompatibility. This study addresses the aging of three AuNP suspensions after the addition of various…
We study the potential of mean force (PMF) between atomistic silica and gold nanoparticles in the vacuum by using molecular dynamics simulations. Such an investigation is devised in order to fully characterize the effective interactions…