相关论文: Ab initio studies of structures and properties of …

We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…

We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for…

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…

Polarizabilities of Ge$_n$ clusters with 2 to 25 atoms are calculated using coupled-perturbation Hartree-Fock (CPHF) and finite field (FF) method within density functional theory. The polarizabilities of the Ge$_n$ clusters increase rapidly…

Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…

We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation…

The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…

The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…

The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate kinetic energy functionals that have been employed are the…

A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…

In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…

The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…

The Ionization Potentials of small Li_N clusters are calculated with a Shell Correction Method. They are used to illustrate that, within the jellium approximation, deformed cluster shapes provide an adequate description of the observed…

We study the light scattering properties of random ballistic aggregates constructed in Shen et al. (Paper I). Using the discrete-dipole-approximation, we compute the scattering phase function and linear polarization for random aggregates…

The present study of small molecules containing silicon has been motivated by (a) the considerable interest being shown currently in the kinetics and reactivity of such molecules, and (b) the biotechnological potential of silicon-derivate…

The electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structurally unique isomers found in the course of direct global DFT…

Using the relativistic coupled-cluster method, we have calculated ionization potentials, E1 matrix elements and dipole polarizabilities of many low-lying states of Ca$^+$. Contributions from the Breit interaction are given explicitly for…

We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…

Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…

The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…