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Journal ArticleDOI

Energetics of charged metallic particles: From atom to bulk solid.

John P. Perdew
- 15 Apr 1988 - 
- Vol. 37, Iss: 11, pp 6175-6180
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TLDR
The relationship between microcosm and macrocosm was shown in this paper between the cohesive energy and surface tension of a single monovalent atom and small jellium spheres.
Abstract
The energy of a spherical metallic particle of radius R, charged with Z excess electrons, is simply ${E}_{Z}$=${E}_{0}$-ZW+${Z}^{2}$${e}^{2}$/2(R+a), where W is the bulk work function, e is the charge of one electron, and R+a is the radial centroid of the excess charge. Consequently, the ionization energy is I=W+${e}^{2}$/2(R+a), and the electron affinity is A=W-${e}^{2}$/2(R+a). These formulas apply even to the smallest microparticle, a single monovalent atom. Thus they may be used to estimate the bulk work function W=(I+A)/2 and density parameter (Wigner-Seitz radius) ${r}_{s}$ from atomic values for I and A; ${r}_{s}$ is the solution of the equation ${r}_{s}$+a(${r}_{s}$)=${e}^{2}$/(I-A). The link between microcosm and macrocosm is further shown by the relationship ${\ensuremath{\varepsilon}}_{\mathrm{coh}\mathrm{\ensuremath{\approxeq}}\mathrm{\ensuremath{\sigma}}4\mathrm{\ensuremath{\pi}}{r}_{s}^{2}}$ between the cohesive energy ${\ensuremath{\varepsilon}}_{\mathrm{coh}}$ and the surface tension \ensuremath{\sigma}. These relationships are illustrated for atoms and small jellium spheres.

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Journal ArticleDOI

The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches

TL;DR: In this article, the authors survey the hierarchy of theoretical approximations leading to the jellium model, including various extensions, including local density approximation to exchange and correlation effects, which greatly simplifies self-consistent calculations of the electronic structure.
Journal ArticleDOI

Density-functional study of Au n ( n = 2 – 2 0 ) clusters: Lowest-energy structures and electronic properties

TL;DR: In this paper, the lowest energy structures and electronic properties of the clusters based on density-functional theory with local density approximation were investigated, and the most stable configurations obtained for the small clusters are amorphous instead of icosahedral or fcc-like.
Journal ArticleDOI

From clusters to bulk: A relativistic density functional investigation on a series of gold clusters Aun, n=6,…,147

TL;DR: In this article, a series of gold clusters spanning the size range from Au6 through Au147 (with diameters from 0.7 to 1.7 nm) in icosahedral, octahedral, and cuboctahedral structure was theoretically investigated by means of a scalar relativistic all-electron density functional method.
Journal ArticleDOI

Cluster size effects

TL;DR: In this article, the authors address the physical and chemical consequences of clusters, including their large surface/volume ratio and the size dependence of the properties of large finite systems, using cluster size equations (CSEs).
Journal ArticleDOI

Electron impact ionization of silver clusters AG n , n≦36

TL;DR: In this article, the ionization potentials in this region clearly demonstrate the evidence of shell effects as well as a distinct even-odd oscillation up to 20.5% in the threshold region.
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