相关论文: Is the largest aqueous gold cluster a superatom co…
Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. We report the structure of Au$_{\text{146}}$(p-MBA)$_{\text{57}}$ at subatomic resolution (0.85 {\AA})…
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al$_{50}$(C$_5$(CH$_3)_5)_{12}$, Ga$_{23}$(N(Si(CH$_3)_{3}$)$_{2}$)$_{11}$, and Au$_{102}$(SC$_7$O$_2$H$_5$)$_{44}$…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
High-resolution mass spectra of helium droplets doped with gold and ionized by electrons reveal He$_n$Au$^+$ cluster ions. Additional doping with heavy noble gases results in NenAu+, Ar$_n$Au$^+$, Kr$_n$Au$^+$, and Xe$_n$Au$^+$ cluster…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
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…
Low-dimensional free-standing aggregates of bare gold clusters are studied by the molecular dynamics simulation. Icosahedra of 55 and 147 atoms are equilibrated at T=300 K. Then, their one- and two-dimensional assemblies are investigated.…
The term superalkali refers to the clusters with lower ionization energy than alkali atoms. Typical superalkali cations include a central electronegative core with excess metal ligands, OLi3+, for instance, which mimic the properties of…
High resolution photoelectron spectra of cold mass selected Cu_n-, Ag_n- and Au_n- with n =53-58 have been measured at a photon energy of 6.42 eV. The observed electron density of states is not the expected simple electron shell structure,…
Using the basin-hopping Monte Carlo minimization approach we report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embedded-atom model potential containing up to 80 atoms. The…
We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
A grand unified model (GUM) has been proposed recently to understand structure anatomy and evolution of liganded gold clusters. In this work, besidesthe two types of elementary blocks (triangular Au3(2e) and tetrahedral Au4(2e)), we…
The energetic ground state of gold clusters with up to 314 atoms consists of rather complicated geometries that have only a weak resemblance to the perfect icosahedra, decahedra and octahedra that are encountered for some magic numbers. The…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…