The lowest energy structures of ${\mathrm{Au}}_{n}$ ( $n\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}38,55,75$) nanoclusters are obtained by unconstrained dynamical and genetic-symbiotic optimization methods, using a Gupta $n$-body potential. A set amorphous structures, nearly degenerate in energy, found as the most stable configurations. Some crystalline or quasicrystalline isomers also minima cluster potential surface with similar energy. First principles calculations density...

Chiral structures have been found as the lowest-energy isomers of bare (Au$_{28}$ and Au$_{55}) thiol-passivated (Au$_{28}(SCH$_{3})$_{16}$ Au$_{38}(SCH_{3})_{24}) gold nanoclusters. The degree chirality existing in chiral clusters was calculated using Hausdorff measure. We that index is higher passivated decreases with cluster size. These results are consistent observed chiroptical activity recently reported for glutahione-passivated nanoclusters, provide theoretical support existence these...

Knowledge of the structure clusters is essential to predict many their physical and chemical properties. Using a many-body semiempirical Gupta potential (to perform global minimizations), first-principles density functional calculations confirm energy ordering local minima), we have recently found [Phys. Rev. Lett. 81, 1600 (1998)] that there are intermediate-size disordered gold nanoclusters with near or below lowest-energy ordered structure. This especially surprising because studied...

A Comment on the Letter by H. Hakkinen, R. N. Barnett, and U. Landman, Phys. Rev. Lett. 82, 3264 (1999).Received 30 March 2000DOI:https://doi.org/10.1103/PhysRevLett.85.5250©2000 American Physical Society

The aim of the current study is to explore structural evolution neutral and negatively charged gas-phase gold clusters in size range 27–30 atoms. We conducted an improved Genetic Algorithm global search combined with density functional theory study, which we present explain. New lower energy structures are reported; these new found exhibit core–shell number core atoms increasing cluster size. Important discrepancies were observed ranking differences obtained geometries when two different...

Abstract As the demand for high energy density and battery safety grows, all‐solid‐state batteries (ASSBs) have garnered considerable attention as promising storage systems by removing flammable liquid electrolytes (LEs). Cutting‐edge sulfide inorganic solid (ISEs) such Li 10 GeP 2 S 12 6 PS 5 Cl shown + conductivity comparable to those of LEs. However, narrow electrochemical stability windows ISEs hinder development high‐energy ASSBs with severe interfacial challenges. Recently, halide 3...

We calculate the optical constants of porous silicon (por-Si) from electronic band structure obtained by means an ${\mathrm{sp}}^{3}{s}^{*}$ tight-binding Hamiltonian and a supercell model, in which pores are columns dug crystalline Si. The position absorption edge material is defined two competing effects: (i) transitions assisted scattering carriers on lattice pores, effectively decrease ``indirectness'' por-Si result redshift edge, (ii) quantum confinement, increases gap. interplay...

The most stable isomers of zinc and cadmium nanoclusters the normally geometrically closed shell, ``magic'' sizes 13, 38, 55, 75, 147 atoms, are found to be very low symmetry or disordered. global minimum, highly symmetric, ordered icosahedral structures at Marks decahedral 75 unstable. 38-atom fcc truncated octahedron is for Zn, but unstable Cd. lowest energy configurations were obtained using an n-body Gupta potential employing a global, evolutive search algorithm. All relaxed with...

Porous silicon presents a fascinating pore morphology, which could be relevant for its efficient luminescent properties in the visible spectrum. This work attempts to give some insight into understanding of optical properties, by studying electronic band structure. The porous structure is modeled as empty columns different sizes and shapes, produced an otherwise perfect crystal. are passivated with hydrogen atoms. A tight-binding Hamiltonian on ${\mathit{sp}}^{3}$${\mathit{s}}^{\mathrm{*}}$...

Theoretical studies to investigate the effect of H absorption on magnetic moment small ${\mathrm{Fe}}_{n}$ and ${\mathrm{Co}}_{n}$ clusters have been carried out using gradient corrected density-functional approach. Our containing up four transition metal 2 atoms show that successive addition can lead monotonic or oscillatory change from free cluster moment. A detailed analysis density electronic states shows variations in be related location lowest unoccupied molecular orbital parent...

First principles electronic structure calculations have been carried out to investigate the ground state geometry, structure, and binding energy of [Au(H2O)n]+ clusters containing up 10 H2O molecules. It is shown that first coordination shell Au+ contains two molecules forming a H2O-Au+-H2O with C2 symmetry. Subsequent bind previous stable fairly rigid rings, each composed 4 molecules, leading dumbbell at [Au(H2O)8]+. The 9th 10th occupy locations above cation mainly bonded one from ring,...

The controlled assembly of metal nanoparticles into macroscopic materials using DNA oligonucleotides has opened new directions research in nanoscience and nanotechnology. Here, we describe recent ab initio calculations on structural electronic properties the subsystems forming these materials: bare thiol-passivated gold nanoclusters, nanowires fragments chains. Our results indicate that nanoclusters are distorted dramatically by a passivating methylthiol monolayer, monatomic chains stable...

We show that total-energy calculations based on the density-functional theory and generalized-gradient approximation can account for observed photodetachment peaks in ${\mathrm{Ni}}_{7}$ cluster completely quantitatively. Such an understanding, however, cannot be obtained by analyzing electron density of states deduced from single-particle energy levels. further a comparison between calculated experimental sheds light spin multiplicity, hence magnetic moment, neutral clusters.

A comparative theoretical study has been performed of the gas phase and deposited AumRhn (4 ≤ m + n 6) clusters. The combined use a genetic algorithm Density Functional Theory (DFT) calculations allows us to explore potential energy surface and, therefore, find efficiently automatically global minimum configuration for each composition. Our results show interesting effects on geometries clusters deposition. This occurs because rhodium atoms (electronically) prefer be in contact with MgO...

Anion photoelectron spectroscopy and DFT calculations study on Au_nRh_m (<italic>n</italic> = 1–7 <italic>m</italic> 1–2). PES spectra, vertical adiabatic detachment energies, are compared. The characteristic planarity for gold clusters is preserved many of the bimetallic clusters.

We make use of first-principles calculations to study the effects functionalization and compression on electronic properties 2D lattices Au nanoparticles. consider Au38 particles capped by methylthiol molecules possibly functionalized dithiolated conjugated benzenedimethanethiol benzenedicarbothialdehyde. find that nonfunctionalized are insulating, with negligible band dispersions even for a 20% lattice constant. Distinct behaviors dispersion lowest conduction as function predicted lattices:...