Atomic and Molecular Clusters
The freezing of metal nanoclusters such as gold, silver, and copper exhibits a novel structural evolution. The formation of the icosahedral (Ih) structure is dominant despite its energetic metastability. This important phenomenon, hitherto…
This theoretical paper presents numerical calculations for photoassociation of ultracold cesium atoms with a chirped laser pulse and detailed analysis of the results. In contrast with earlier work, the initial state is represented by a…
We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
We present all-electron density functional study of the geometry, electronic structure, vibrational modes, polarizabilities as well as the infrared and Raman spectra of fullerene-like arsenic cages. The stability of As$_n$ cages for sizes…
We report all-electron, density-functional calculations with large Gaussian polarization basis set of the recently synthesized octahedral B24N24 cage that is perfectly round by symmetry, and boron-nitride (BN) clusters that its existence…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
Density functional molecular dynamical simulations have been performed on Ga$_{17}$ and Ga$_{13}$ clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [Breaux {\em et al.}, Phys. Rev.…
Melting in Na_n clusters described with an empirical embedded-atom potential has been reexamined in the size range 55<=n<=147 with a special attention at sizes close to 130. Contrary to previous findings, premelting effects are also present…
The condensation of zinc oxide nano clusters produced in gas phase has been evidenced in the ablation of a ZnO solid target by a pulsed ArF laser. We compare the spatio-temporal evolution of the shape of ZnO ablated plasma plume, both in…
Semi-classical molecular dynamics simulations of small rare gas clusters in short laser pulses of 100 nm wavelength were performed. For comparison, the cluster response to 800 nm laser pulses was investigated as well. The inner ionization…
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…
We develop a microscopic model for the interaction of small rare gas clusters with soft X-ray radiation. It is shown that, while the overall charging of the clusters is rather low, unexpectedly high atomic charge states can arise due to…
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom…
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…
We analyze the nature of the rotational energy level structure of the OCS-He and OCS-H_2 complexes with a comparison of exact calculations to several differentdynamical approximations. We compare with the clamped coordinate quasiadiabatic…
We determine the structure and energetics of complexes of the linear OCS molecule with small numbers of para-hydrogen molecules, N=1-8, using zero temperature quantum Monte Carlo methods. Ground state calculations are carried out with…
A class of silicon carbide cage clusters with two carbon atoms inside the silicon cage and with high stabilities are presented. The theoretical formalism used is Hartree-Fock theory followed by second order many body perturbation theory to…
The ^3He^4He_2 three-atomic system is studied on the basis of a hard-core version of the Faddeev differential equations. The binding energy of the ^3He^4He_2 trimer, scattering phase shifts, and the scattering length of a ^3He atom off a…