Common Origin for Surface Reconstruction and the Formation of Chains of Metal Atoms

During the fracture of nanocontacts gold spontaneously forms freely suspended chains of atoms, which is not observed for the iso-electronic noble metals Ag and Cu. Au also differs from Ag and Cu in forming reconstructions at its low-index surfaces. Using mechanically controllable break junctions we show that all the 5d metals that show similar reconstructions (Ir, Pt and Au) also form chains of atoms, while both properties are absent in the 4d neighbor elements (Rh, Pd, Ag), indicating a common origin for these two phenomena. A competition between s and d bonding is proposed as an explanation

Origin of anomalously long interatomic distances in suspended gold chains

The discovery of long bonds in gold atom chains has represented a challenge for physical interpretation. In fact, interatomic distances frequently attain 3.0-3.6 A values and, distances as large as 5.0 A may be seldom observed. Here, we studied gold chains by transmission electron microscopy and performed theoretical calculations using cluster ab initio density functional formalism. We show that the insertion of two carbon atoms is required to account for the longest bonds, while distances above 3 A may be due to a mixture of clean and one C atom contaminated bonds.Comment: 4 pages, 4 Postscript figures, to be published in Physical Review Letter

g factor of Li-like ions with nonzero nuclear spin

The fully relativistic theory of the g factor of Li-like ions with nonzero nuclear spin is considered for the (1s)^2 2s state. The magnetic-dipole hyperfine-interaction correction to the atomic g factor is calculated including the one-electron contributions as well as the interelectronic-interaction effects of order 1/Z. This correction is combined with the interelectronic-interaction, QED, nuclear recoil, and nuclear size corrections to obtain high-precision theoretical values for the g factor of Li-like ions with nonzero nuclear spin. The results can be used for a precise determination of nuclear magnetic moments from g factor experiments.Comment: 20 pages, 5 figure

Elastic and vibrational properties of alpha and beta-PbO

The structure, electronic and dynamic properties of the two layered alpha (litharge) and beta (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the total interaction energy between layers has been addressed by using the Grimme's approach, in which new parameters for Pb and O atoms have been developed. Both gradient corrected and hybrid functionals have been adopted using Gaussian-type basis sets of polarized triple zeta quality for O atoms and small core pseudo-potential for the Pb atoms. Basis set superposition error (BSSE) has been accounted for by the Boys-Bernardi correction to compute the interlayer separation. Cross check with calculations adopting plane waves that are BSSE free have also been performed for both structures and vibrational frequencies. With the new set of proposed Grimme's type parameters structures and dynamical parameters for both PbO phases are in good agreement with experimental data.Comment: 8 pages, 5 figure

The Be7(p,gamma)B8 cross section and the properties of Be7

We study the nonresonant part of the $^7$Be($p,\gamma$)$^8$B reaction using a three-cluster resonating group model that is variationally converged and virtually complete in the $^4$He+$^3$He+$p$ model space. The importance of using adequate nucleon-nucleon interaction is demonstrated. We find that the low-energy astrophysical $S$-factor is linearly correlated with the quadrupole moment of $^7$Be. A range of parameters is found where the most important $^7$Be and $^7$Li properties are reproduced simultaneously; the corresponding $S$-factor at $E_{\rm cm}=20$ keV is $24.6-26.1$ eV$\cdot$b.Comment: REVTEX, 8 pages and 2 postscript figures. MAP-9

Molecular and electronic structure of terminal and alkali metal-capped uranium(V) nitride complexes

Determining the electronic structure of actinide complexes is intrinsically challenging because inter-electronic repulsion, crystal field, and spin–orbit coupling effects can be of similar magnitude. Moreover, such efforts have been hampered by the lack of structurally analogous families of complexes to study. Here we report an improved method to U≡N triple bonds, and assemble a family of uranium(V) nitrides. Along with an isoelectronic oxo, we quantify the electronic structure of this 5f1 family by magnetometry, optical and electron paramagnetic resonance (EPR) spectroscopies and modelling. Thus, we define the relative importance of the spin–orbit and crystal field interactions, and explain the experimentally observed different ground states. We find optical absorption linewidths give a potential tool to identify spin–orbit coupled states, and show measurement of UV···UV super-exchange coupling in dimers by EPR. We show that observed slow magnetic relaxation occurs via two-phonon processes, with no obvious correlation to the crystal field