Photoabsorption spectrum of the Xe@C60 endohedral fullerenePhotoabsorption spectrum of the Xe@C60 endohedral fullerene has been studied using the time-dependent-density-functional-theory (TDDFT), which represents the dynamical polarizability of an…Zhifan Chen, Alfred Z Msezane·Jan 18, 2012SaveLearn
Desorption of alkali atoms from 4He nanodropletsThe dynamics following the photoexcitation of Na and Li atoms located on the surface of helium nanodroplets has been investigated in a joint experimental and theoretical study. Photoelectron…Alberto Hernando, Manuel Barranco, Martí Pi et al.·Jan 15, 2012SaveLearn
Effect of anisotropy on small magnetic clustersThe effect of dipolar interaction and local uniaxial anisotropy on the magnetic response of small spin clusters where spins are located on the vertices of icosahedron, cuboctahedron, tetrahedron and…Alfred Hucht, Sanjubala Sahoo, Shreekantha Sil et al.·Jan 10, 2012SaveLearn
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functionsEfficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods…Xinguo Ren, Patrick Rinke, Volker Blum et al.·Jan 3, 2012SaveLearn
Activated Vibrational Modes and Fermi Resonance in Tip-Enhanced Raman SpectroscopyUsing p-aminothiophenol (PATP) molecules on a gold substrate as prototypical examples and high vacuum tip-enhanced Raman spectroscopy (HV-TERS), we show that the vibrational spectra of those…Mengtao Sun, Yurui Fang, Zhenyu Zhang et al.·Dec 19, 2011SaveLearn
Beam broadening of polar molecules and clusters in deflection experimentsA beam of rotating dipolar particles (molecules or clusters) will broaden when passed through an electric or magnetic field gradient region. This broadening, which is a common experimental…Jaap Bulthuis, Vitaly V. Kresin·Dec 13, 2011SaveLearn
Electronic excited state of protonated aromatic molecules: protonated FluoreneThe photo-fragmentation spectrum of protonated fluorene has been recorded in the visible spectral region, largely red shifted as compared to the first excited state absorption of neutral fluorene.…Ivan Alata, Michel Broquier, Claude Dedonder et al.·Nov 30, 2011SaveLearn
Ab-initio modeling of the short range order in Fe-N and Fe-C austenitic alloysIn the present paper, we have studied atomic structure of nitrogenous austenite. High precision ab-initio calculation was utilized for the calculation of the pair potentials of interatomic…A. N. Timoshevskii, S. O. Yablonovskii·Nov 30, 2011SaveLearn
First-principles calculations atomic structure and elastic properties of Ti-Nb alloysElastic properties of Ti based β-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary β-alloy Ti-Nb was…A. N. Timoshevskii, S. O. Yablonovskii, O. M. Ivasishin·Nov 30, 2011SaveLearn
Many-electron dynamics triggered by massively parallel ionizationMassively parallel ionization of many atoms in a cluster or bio-molecule is identified as new phenomenon of light-matter interaction which becomes feasible through short and intense FEL pulses.…Christian Gnodtke, Ulf Saalmann, Jan-Michael Rost·Nov 29, 2011SaveLearn
Wavelength dependence of electron localization in the laser-driven dissociation of H2+We theoretically investigate the laser wavelength dependence of asymmetric dissociation of H2+. It is found that the electron localization in molecular dissociation is significantly manipulated…Kunlong Liu, Weiyi Hong, Qingbin Zhang et al.·Nov 27, 2011SaveLearn
Neutral and cationic free-space oxygen-silicon clusters SiOn (1 < n <= 6), and possible relevance to crystals of SiO2 under pressureMotivated by the theoretical study of Saito and Ono (2011) on three crystalline forms of SiO2 under pressure, quantum-chemical calculations on various free-space clusters of SiOn and GeOn for 1 < n…G. Forte, G. G. N. Angilella, V. Pittalà et al.·Nov 24, 2011SaveLearn
Structural and electronic properties of ScnOm (n=1~3, m=1~2n) clusters: Theoretical study using screened hybrid density functional theoryThe structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found…Yu Yang, Haitao Liu, Ping Zhang·Nov 18, 2011SaveLearn
Annihilation of vortex dipoles in an Oblate Bose-Einstein CondensateWe theoretically explore the annihilation of vortex dipoles, generated when an obstacle moves through an oblate Bose-Einstein condensate, and examine the energetics of the annihilation event. We show…Shashi Prabhakar, R. P. Singh, S. Gautam et al.·Oct 24, 2011SaveLearn
First-principles study of magnetism, structure and chemical order in small FeRh alloy clustersThe structural, electronic and magnetic properties of small Fem Rhn clusters having N = m+n ≤ 8 atoms are studied in the framework of a generalized-gradient approximation to…Junais Habeeb Mokkath, G. M. Pastor·Oct 12, 2011SaveLearn
Approaching universality in weakly-bound three-body systemsAtom-dimer scattering below the three-body break-up threshold is studied for a system of three identical bosons. The atom-dimer scattering length and the energy of the most weakly-bound three-body…Vladimir Roudnev, Michael Cavagnero·Sep 21, 2011SaveLearn
Effective Field Theory for Atom-Molecule Systems III: Dynamic Effects of a Feshbach Resonance on Bragg scattering from a Bose-Einstein CondensateWe present a theoretical model for Bragg scattering from a Bose-Einstein condensate (BEC) in the vicinity of a magnetic Feshbach resonance, using a two c-field formalism, one c-field for the atom and…Catarina E. Sahlberg, R. J. Ballagh, C. W. Gardiner·Sep 14, 2011SaveLearn
Effective Field Theory for Atom-Molecule Systems II: Stationary Solutions and Bogoliubov Excitations in Atom-Molecule SystemsWe formulate the basic theoretical methods for Bose-Einstein Condensation of atoms close to a Feshbach resonance, in which the tunable scattering length of the atoms is described using a system of…Catarina E Sahlberg, C W Gardiner·Sep 14, 2011SaveLearn
Effective Field Theory for Atom-Molecule Systems I: Formulation of Effective Field TheoryWe present a model of a coupled bosonic atom-molecule system, using the recently developed c-field methods as the basis in our formalism. We derive expressions for the s-wave scattering length and…Catarina E Sahlberg, C W Gardiner·Sep 14, 2011SaveLearn
Imaging spectroscopy of rubidium atoms attached to helium nanodropletsHighly excited states of rubidium (Rb) atoms attached to helium (He) nanodroplets are studied by two-photon ionization spectroscopy in combination with electron and ion imaging. Photoion spectra and…L. Fechner, B. Gruener, A. Sieg et al.·Sep 11, 2011SaveLearn
Dynamical Mean-Field Theory for Molecules and NanostructuresDynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination…V. Turkowski, A. Kabir, N. Nayyar et al.·Sep 5, 2011SaveLearn
Electronic Structure and Bonding of Icosahedral Core-Shell Gold-Silver Nanoalloy Clusters Au(144-x)Agx(SR)60Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and…Sami Malola, Hannu Häkkinen·Aug 26, 2011SaveLearn
A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surfaceThe specific role played by small gold nanoparticles supported on the rutile TiO2(110) surface in the processes of adsorption and dissociation of H2 is discussed. It is demonstrated that the…Andrey Lyalin, Tetsuya Taketsugu·Aug 17, 2011SaveLearn
Guiding slow polar molecules with a charged wireWe demonstrate experimentally the guiding of cold and slow ND3 molecules along a thin charged wire over a distance of ~0.34 m through an entire molecular beam apparatus. Trajectory simulations…M. Strebel, S. Spieler, F. Stienkemeier et al.·Aug 10, 2011SaveLearn
"Centrifugal fragmentation" in the photodissociation of H2+ in intense laser fieldsBy means of quantum-dynamical and classical trajectory calculations of H2+ photodissociation in strong laser fields, it is shown that for certain combinations of pulse durations and intensities the…Michael Fischer, Ulf Lorenz, Burkhard Schmidt et al.·Aug 5, 2011SaveLearn