Role of exchange interaction in self-consistent calculations of endohedral fullerenesResults of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C60 within the Hartree-Fock and the local density approximations are presented. Hartree-Fock…Alexey V. Verkhovtsev, Roman G. Polozkov, Vadim K. Ivanov et al.·Aug 3, 2011SaveLearn
Dopant induced ignition of helium nanodroplets in intense few-cycle laser pulsesWe demonstrate ultrafast resonant energy absorption of rare-gas doped He nanodroplets from intense few-cycle (~10 fs) laser pulses. We find that less than 10 dopant atoms "ignite" the droplet…S. R. Krishnan, L. Fechner, M. Kremer et al.·Jul 22, 2011SaveLearn
Observation of (N2)2 dimers in free nitrogen and argon-nitrogen clustersSupersonic-jet luminescence spectroscopy was applied to study vibronic transitions in icosahedral N2 and Ar-N2 clusters having from 100 to 400 particles per cluster. In the case of mixed Ar-N2…Yu. S. Doronin, M. Yu. Libin, V. N. Samovarov et al.·Jul 15, 2011SaveLearn
Influence of the electrons on the stability of one-dimensional chains of metalsThe physical model describing the influence of the electronic subsystem on the properties of one-dimensional chains of metal is presented. It is shown that depending on an interaction potential…V. D. Borman, P. V. Borisyuk, M. A. Pushkin et al.·Jul 14, 2011SaveLearn
Theoretical Study of Hydrogenated Tetrahedral Aluminum ClustersWe report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum…Kazuhide Ichikawa, Yuji Ikeda, Ayumu Wagatsuma et al.·Jul 5, 2011SaveLearn
Spectra of helium clusters with up to six atoms using soft core potentialsIn this work we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with A=2,3,4,5,6 atoms with an inter-particle potential which does not…M. Gattobigio, A. Kievsky, M. Viviani·Jun 20, 2011SaveLearn
Comprehensive understanding of size-, shape-, and composition-dependent polarizabilities of SimCn (m, n = 1-4) clustersWe theoretically investigate the size-, shape-, and composition-dependent polarizabilities of the SimCn (m, n = 1 - 4) clusters by using the density functional based coupled perturbed Hartree-Fock…You-Zhao Lan, Hong-Lan Kang, Tao Niu·Jun 7, 2011SaveLearn
Exploring Interatomic Coulombic Decay by Free Electron LasersTo exploit the high intensity of laser radiation, we propose to select frequencies at which single-photon absorption is of too low energy and two or more photons are needed to produce states of an…Philipp V. Demekhin, Spas D. Stoychev, Alexander I. Kuleff et al.·Jun 5, 2011SaveLearn
Spatially Resolved Dynamic Structure Factor of Finite Systems from MD SimulationsThe dynamical response of metallic clusters up to 103 atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation…Thomas Raitza, Heidi Reinholz, Igor Morozov et al.·Jun 1, 2011SaveLearn
A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6 and the possibility of an associated new functional materialA temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N4 C3 H)6Li6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen…R. Das, P. K. Chattaraj·May 31, 2011SaveLearn
Resonant Auger decay of the core-excited C molecule in intense X-ray laser fieldsThe dynamics of the resonant Auger (RA) process of the core-excited C(1s-1π,vr=0) molecule in an intense X-ray laser field is studied theoretically. The theoretical approach…Philipp V. Demekhin, Ying-Chih Chiang, Lorenz S. Cederbaum·May 26, 2011SaveLearn
Quantum Monte Carlo, time-dependent density functional theory, and density functional theory calculations of diamondoid excitation energies and Stokes shiftsWe have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory…F. Marsusi, J. Sabbaghzadeh, N. D. Drummond·May 12, 2011SaveLearn
Formation and dynamics of van der Waals molecules in buffer-gas trapsWe show that weakly bound He-containing van der Waals molecules can be produced and magnetically trapped in buffer-gas cooling experiments, and provide a general model for the formation and dynamics…Nathan Brahms, Timur V. Tscherbul, Peng Zhang et al.·Apr 26, 2011SaveLearn
Additional Quantum Numbers for Electron Orbitals of NanoparticlesIt 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…V. G. Yarzhemsky·Apr 21, 2011SaveLearn
Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. II. Femtosecond spectroscopy and spectra assignmentsHomo- and heteronuclear alkali quartet trimers of the type K3-nRbn (n=0,1,2,3) formed on helium nanodroplets are probed by one-color femtosecond photoionization spectroscopy. The obtained…Christian Giese, Frank Stienkemeier, Marcel Mudrich et al.·Apr 19, 2011SaveLearn
Photoassociation spectroscopy of ultracold metastable 3He dimersThe bound states of the fermionic 3He(2 3S1)+ 3He(2 3Pj)system, where j=0,1,2, are investigated using the recently available ab initio short-range 1,3,5Σ+g,u and…Daniel G. Cocks, Gillian Peach, Ian B. Whittingham·Apr 18, 2011SaveLearn
Single-molecule interfacial electron transfer dynamics manipulated by external electric currentInterfacial electron transfer (IET) dynamics in 1,1'-dioctadecyl-3, 3, 3', 3'-tetramethylindodicarbocyanine (DiD) dye molecules / indium tin oxide (ITO) film system have been probed at…Guofeng Zhang, Liantuan Xiao, Ruiyun Chen et al.·Apr 13, 2011SaveLearn
The 4He trimer as an Efimov systemWe review the results obtained in the last four decades which demonstrate the Efimov nature of the 4He three-atomic system.Elena A. Kolganova, Alexander K. Motovilov, Werner Sandhas·Apr 11, 2011SaveLearn
First-order corrections to semiclassical Gaussian partition functions for clusters of atomsGaussian approximations to the Boltzmann operator have proven themselves in recent years as useful tools for the study of the thermodynamic properties of rare gas clusters. They are, however, not…Holger Cartarius, Eli Pollak·Apr 7, 2011SaveLearn
Structure of Mgn and Mgn+ clusters up to n=30We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional…Stefan Janecek, Eckard Krotscheck, Michael Liebrecht et al.·Apr 6, 2011SaveLearn
Scattering of a proton with the Li4 cluster: non-adiabatic molecular dynamics description based on time-dependent density-functional theoryWe have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li4 cluster. This technique…Alberto Castro, Miguel Isla, Jose I. Martinez et al.·Mar 28, 2011SaveLearn
Rotational-state-specific guiding of large moleculesA beam of polar molecules can be focused and transported through an ac electric quadrupole guide. At a given ac frequency, the transmission of the guide depends on the mass-to-dipole-moment…Stephan Putzke, Frank Filsinger, Henrik Haak et al.·Mar 25, 2011SaveLearn
The Molecular Oxygen Tetramer: Intermolecular Interactions and Implications for the ε Solid PhaseRecent data have determined that the structure of the high pressure ε phase of solid oxygen consists of clusters composed of four O2 molecules. This finding has opened the question about the…Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández et al.·Mar 21, 2011SaveLearn
Surface Deposition and Imaging of Large Ag Clusters Formed in He DropletsThe utility of a continuous beam of He droplets for the assembly and surface deposition of Ag clusters, <N(Ag)> ~ 300 - 6 000, is studied with transmission electron microscopy. Images of the clusters…Evgeny Loginov, Luis F. Gomez, Andrey F. Vilesov·Mar 19, 2011SaveLearn
Complete dynamics of H2+ in strong laser fieldsBased on a combined quantum-classical treatment, a complete study of the strong field dynamics of H2+, i.e. including all nuclear and electronic DOF as well as dissociation and ionization, is…J. Handt, S. M. Krause, J. M. Rost et al.·Mar 8, 2011SaveLearn