Related papers: Singular electrostatic energy of nanoparticle clus…
Inspired by recent experiments on fully spin polarized Na clusters, we perform a systematic survey of neutral Na clusters at all conceivable spin polarizations. We study the impact of spin state on ionic configuration, on global shape, and…
The quantum size oscillations of the energetic properties and the elongation force of the gold slabs and wires, isolated and in a contact with electrodes, are calculated in a free-electron model. A simple relation between the Fermi energy…
We investigate the existence of stable charged metallic bubbles using the shell correction method. We find that for a given mesoscopic system of n atoms of a given metal and q less n (positive) elementary charges, a metallic bubble turns…
The empirical observation of aggregation of dielectric particles under the influence of electrostatic forces lies at the origin of the theory of electricity. The growth of clusters formed of small grains underpins a range of phenomena from…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…
We consider the complexation of highly charged semiflexible polyelectrolytes with oppositely charged macroions. On the basis of scaling arguments we discuss how the resulting complexes depend on the persistence length of the…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
Capacitance of a nanoscale system is usually thought of having two contributions, a classical electrostatic contribution and a quantum contribution dependent on the density of states and/or molecular orbitals close to the Fermi energy. In…
Electric polarization typically originates from non-centrosymmetric charge distributions in compounds. In elemental crystalline materials, chemical bonds between atoms of the same element favor symmetrically distributed electron charges and…
A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations. We determine the cohesive energy of solid mercury within…
Quantum Stark effect in semiconductor nanocrystals is theoretically investigated, using the effective mass formalism within a $4\times 4$ Baldereschi-Lipari Hamiltonian model for the hole states. General expressions are reported for the…
We investigate electrostatic stability of charged droplets, modeled as permeable, charged spheres, and their encapsidation in thin, arbitrarily charged nano-shells, immersed in a neutralizing asymmetric electrolyte background. The latter…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
The optical properties of clusters with metallic spherical particles embedded in an insulating matrix are studied. A theoretical approach is proposed for the calculation of the macroscopic dielectric response for a collection of spheres at…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
By using the generalized version of the Shell Theorem analytical equations are derived to calculate the electric energy of a charged sphere and the field energy of the electrolyte inside and around the sphere. These electric energies are…
We study the nonlinear electrostatic response of electrolyte-filled, hollow charged nanoparticles, modeled as nanocapacitors with finite wall thickness and curved geometry.
We report the effects of variation in length on the electronic structure of CdSe nanorods derived from atomic clusters and passivated by fictitious hydrogen atoms. These nanorods are augmented by attaching gold clusters at both the ends to…
A unique property of size-resolved metal nanocluster particles is their "superatom"-like electronic shell structure. The shell levels are highly degenerate, and it has been predicted that this can enable exceptionally strong…