Atomic and Molecular Clusters
It is shown that in large symmetrical nanoparticles additional quantum numbers are required to label unambiguously symmetry adapted linear combinations of the wave functions. It is obtained that the labels of irreducible representations…
We re-examine the question of whether the geometrical ground state of neutral and ionized clusters are identical. Using a well defined criterion for being "identical" together, the extensive sampling methods on a potential energy surface…
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
Cryogenic cluster beam experiments have provided crucial insights into the evolution of the metallic state from the atom to the bulk. Surprisingly, one of the most fundamental metallic properties, the ability of a metal to efficiently…
Bosonic atom-trimer scattering is studied in the unitary limit using momentum-space equations for four-particle transition operators. The impact of the Efimov effect on the atom-trimer scattering observables is explored and a number of…
In this paper, we study a two-dimensional model for the growth of molecular clusters in superfluid helium at low temperature. In the model, particles of diameter a follow random ballistic moves of length \delta = a-256a. Upon attachment on…
We investigate the integrability of generalized nonautonomous nonlinear Schr\"odinger (NLS) equations governing the dynamics of the single- and double-component Bose-Einstein condensates (BECs). The integrability conditions obtained…
Long, stable and free-standing linear atomic carbon wires have been carved out from graphene recently [Meyer et al: Nature (London) 2008, 454, 319; Jin et al: Phys: Rev: Lett: 2009, 102, 205501]. They can be considered as the extremely…
The optical activity tensor (OAT) is explicitly derived. It is shown that to evaluate a large number of effects related to optical activity of some atomic/molecular system at arbitrary frequency $\omega$ of the incident light, one needs to…
The heat capacity of the mass selected Na41+ cluster has been measured using a differential nanocalorimetry method. A two-peak structure appears in the heat capacity curve of Na41+, whereas Schmidt and co-workers [ M. Schmidt, J. Donges,…
We present an illustration of using a quantum three-body code being prepared for public release. The code is based on iterative solving of the three-dimensional Faddeev equations. The code is easy to use and allows users to perform…
An experimental approach is presented that allows for the incorporation of large mass/charge selected ions in liquid helium droplets. It is demonstrated that droplets can be efficiently doped with a mass/charge selected amino acid as well…
Functional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron nitride or carbon (graphene) on metal…
Clusters of para-hydrogen (pH2) have been predicted to exhibit superfluid behavior, but direct observation of this phenomenon has been elusive. Combining experiments and theoretical simulations, we have determined the size evolution of the…
The article provides an overview of the behavior and detection of electric and magnetic dipole moments in free atomic and molecular nanoclusters.
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…
The interaction of intense extreme ultraviolet (XUV) laser pulses ($\lambda=32\rm\,nm$, $I=10^{11-14}$\,W/cm$^2$) with small rare-gas clusters (Ar$_{147}$) is studied by quasi-classical molecular dynamics simulations. Our analysis supports…
The generation of highly charged Xe$^{q+}$ ions up to {$q=24$} is observed in Xe clusters embedded in helium nanodroplets and exposed to intense femtosecond laser pulses ($\lambda$=800 nm). Laser intensity resolved measurements show that…
Photophysical and photochemical dynamics of ground state and excited state proton transfer reaction is reported for Pyrrole 2-Carboxyldehyde (PCL). Steady state absorption and emission measurements are conducted in PCL. The theoretical…
We show that a single photon can ionize the two helium atoms of the helium dimer in a distance up to 10 {\deg}A. The energy sharing among the electrons, the angular distributions of the ions and electrons as well as comparison with electron…