Study of coupled states for the (4s2)1S + (4s4p)3P asymptote of Ca2The coupled states A1Σu+ (1D +1S), c3Πu (3P + 1S) and a3Σu+ (3P +1S) of the calcium dimer are investigated in a laser induced fluorescence experiment combined…O. Allard, St. Falke, A. Pashov et al.·May 2, 2005SaveLearn
The planar-to-tubular structural transition in boron clusters from optical absorptionThe optical response of the lowest energy isomers of the B20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are…Miguel A. L. Marques, Silvana Botti·Apr 13, 2005SaveLearn
Electronic structure of clusters (LiBC)n: n=1, 2, 4A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB2. In both compounds, superconductivity is enhanced by the presence of two…G. M. Lombardo, A. Grassi, G. Forte et al.·Mar 11, 2005SaveLearn
On the crystal structure of lithium peroxide, Li2O2The two published lithium peroxide structures, both ascribed to the hexagonal P -6 space group, were subjected to reinterpretation and another more symmetric structure, now belonging to the P 63/m m…Luis Guillermo Cota, Pablo de la Mora·Mar 10, 2005SaveLearn
Large Magnetic Moments of Arsenic-Doped Mn Clusters and their Relevance to Mn-Doped III-V Semiconductor FerromagnetismWe report electronic and magnetic structure of arsenic-doped manganese clusters from density-functional theory using generalized gradient approximation for the exchange-correlation energy. We find…Mukul Kabir, D. G. Kanhere, Abhijit Mookerjee·Mar 1, 2005SaveLearn
Predicting atomic dopant solvation in helium clusters: the MgHen caseWe present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg doped helium clusters MgHen with n=2-50. Three high level (MP4, CCSD(T) and CCSDT) MgHe interaction…Massimo Mella, Gabriele Calderoni, Fausto Cargnoni·Feb 4, 2005SaveLearn
On the observed irregular melting temperatures of free sodium clustersDensity--functional simulations have been performed on Na55, Na92 and Na142 clusters in order to understand the experimentally observed melting properties [M. Schmidt et al.,…S. Chacko, D. G. Kanhere, S. A. Blundell·Feb 4, 2005SaveLearn
Stability of Small Neutral and Charged Strontium ClustersDissociation and fission of small neutral, singly and doubly charged strontium clusters are studied by means of ab initio density functional theory methods and high-resolution time-of-flight mass…A. Lyalin, A. V. Solov'yov, C. Brechignac et al.·Feb 3, 2005SaveLearn
Geometrical and statistical factors in fission of small metal clustersFission of metastable charged univalent metal clusters has been studied on example of Na102+ and Na182+ clusters by means of density functional theory methods. Energetics of the process,…O. I. Obolensky, A. G. Lyalin, A. V. Solov'yov et al.·Jan 24, 2005SaveLearn
Theoretical infra-red, Raman, and Optical spectra of the B36N36 cageThe B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have performed all electron…Rajendra R. Zope, Tunna Baruah, Mark R. Pederson et al.·Jan 18, 2005SaveLearn
Modeling Na clusters in Ar matricesWe present a microscopic model for Na clusters embedded in raregas matrices. The valence electrons of the Na cluster are described by time-dependent density-functional theory at the level of the…F. Fehrer, M. Mundt, P. -G. Reinhard et al.·Jan 13, 2005SaveLearn
Novel Features in 2D and 3D Neutral, Cationic, and Anionic Gold Clusters Au5 ≤ n ≤ 8Z (Z = 0, )Low-energy structures are found on the potential energy surfaces of the neutral, cationic, and anionic gold clusters Au5 ≤ n ≤ 8Z (Z = 0, ) and on the neutral potential energy surface of…F. Remacle, E. S. Kryachko·Dec 14, 2004SaveLearn
Melting and evaporation transitions in small Al clusters: canonical Monte-Carlo simulationsA dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored…Ralph Werner·Dec 3, 2004SaveLearn
Entanglement of two coupled moleculesEntangled states of two coupled polar molecules controlled by laser pulses are studied theoretically. Schmidt decomposition is used to measure the degree of entanglement. By varying the pulse shape…Y. Y. Liao, Y. N. Chen, D. S. Chuu·Nov 30, 2004SaveLearn
Photoionization of the fullerene ion C60+Photoionization cross section of the fullerene ion C60+ has been calculated within a single-electron approximation and also by using a consistent many-body theory accounting for many-electron…R. G. Polozkov, V. K. Ivanov, A. V. Solov'yov·Nov 26, 2004SaveLearn
A Density Functional Study of the Structure and Energetics of Small Hetero-Atomic Silicon-Carbon NanoclustersThe theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m)…Prachi Pradhan, Asok K. Ray·Nov 17, 2004SaveLearn
e+ + H direct annihilation above the positronium formation thresholdA long-standing problem with the solution of the Schrödinger equation has been its inability to account for the electron-positron annihilation in positron hydrogen scattering above the positronium…C-. Y. Hu, D. Caballero, A. Forrester et al.·Oct 12, 2004SaveLearn
Kinetic approach to the cluster liquid-gas transitionThe liquid-gas transition in free atomic clusters is investigated theoretically based on simple unimolecular rate theories and assuming sequential evaporations. A kinetic Monte Carlo scheme is used…F. Calvo·Oct 8, 2004SaveLearn
Triatomic Molecular Systems and Three-body forces: The Ar3 caseWe performed bound state calculations to obtain the first few vibrational states for the Ar3 molecular system. The equations used are of Faddeev-type and are solved directly as three-dimensional…M. L. Lekala, S. A. Sofianos·Oct 5, 2004SaveLearn
Structural and energetic properties of nickel clusters: 2 N 150The four most stable structures of NiN clusters with N from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the …V. G. Grigoryan, M. Springborg·Oct 1, 2004SaveLearn
Cluster excitation and ionization in high velocity collisions:the atomic approachThe independent atom and electron model [1] is introduced in a quantum context and associated approximations tentatively estimated. Confrontation of the model to measured ionization and excitation…Ferid Mezdari, Karine Wohrer-Beroff, Marin Chabot·Oct 1, 2004SaveLearn
Surface plasma resonance in small rare gas clusters by mixing IR and VUV laser pulsesThe ionization dynamics of a Xenon cluster with 40 atoms is analyzed under a pum p probe scenario of laser pulses where an infrared laser pulse of 50 fs length follows with a well defined time delay…Ch. Siedschlag, J. M. Rost·Sep 24, 2004SaveLearn
Minimal mass-size of a stable 3He clusterThe minimal number of 3He atoms required to form a bound cluster has been estimated by means of a Diffusion Monte Carlo procedure within the fixed-node approximation. Several importance sampling wave…R. Guardiola, J. Navarro·Aug 30, 2004SaveLearn
Calculation of van der Walls coefficients of alkali metal clusters by hydrodynamic approach to time-dependent density-functional theoryIn this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waal coefficients C6 and C8 of alkali-metal clusters of various sizes…Arup Banerjee, Manoj K. Harbola·Aug 19, 2004SaveLearn
Scattering length of the helium atom - helium dimer collisionWe present our recent results on the scattering length of 4He-4He2 collisions. These investigations are based on the hard-core version of the Faddeev differential equations. As compared to our…Elena A. Kolganova, Alexander K. Motovilov, Werner Sandhas·Aug 4, 2004SaveLearn