Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-(7 x 7)

We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-(7 x 7) surface for a sequence of submonolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random, but distinct patterns emerge and evolve with increasing coverage, until small islands begin to form. Corner adatom sites in the faulted half unit cells are preferred. First-principles density functional calculations find that adatom substitution competes energetically with a high-coordination bridge site, but atoms occupying the latter sites are highly mobile. Thus, the observed structures are indeed more thermodynamically stable.     

Nucleation of single-walled carbon nanotubes

The nucleation pathway for single-wall carbon nanotubes on a metal surface is demonstrated by a series of total energy calculations using density functional theory. Incorporation of pentagons at an early stage of nucleation is energetically favorable as they reduce the number of dangling bonds and facilitate curvature of the structure and bonding to the metal. In the presence of the metal surface, nucleation of a closed cap or a capped single-wall carbon nanotube is overwhelmingly favored compared to any structure with dangling bonds or to a fullerene.     

Analytical gradients of a state average MCSCF state and a state average diagnostic

An efficient method for calculating the Lagrange multipliers and the analytical gradients of one state included in a state average MCSCF wave function is presented. It is demonstrated that the state average energy of an ‘equal-weight’ scheme is invariant to rotations within the state average subspace and that the corresponding rotations should be eliminated from the Lagrangian equations. Finally, a diagnostic is presented, which gauges the energy difference between a state defined by a state average calculation and the corresponding fully variational multi-configurational SCF state.     

Reactions of water molecules in silica-based network glasses

Given that H(2)O dissolves minimally in quartz, the mechanism for the ubiquitous dissolution of H(2)O in silica glasses has been a long-standing puzzle. We report first-principles calculations in prototype silica glass networks and identify the ring topologies that allow the exothermic dissolution of H(2)O as geminate Si-O-H groups. The topological constraints of these reactions explain both the observed saturation of Si-O-H concentrations and the observed increase in the average Si-Si distance. In addition, calculations of H(2)O and Si-O-H dissociation account for the observed response to radiation by wet thermally grown SiO(2).     

Molecular dynamics simulations of stretched gold nanowires: the relative utility of different semiempirical potentials

The mechanical elongation of a finite gold nanowire has been studied by molecular dynamics simulations using different semiempirical potentials for transition metals. These potentials have been widely used to study the mechanical properties of finite metal clusters. Combining with density functional theory calculations along several atomic-configuration trajectories predicted by different semiempirical potentials, the authors conclude that the second-moment approximation of the tight-binding scheme (TB-SMA) potential is the most suitable one to describe the energetics of finite Au clusters. They find that for the selected geometries of Au wires studied in this work, the ductile elongation of Au nanowires along the [001] direction predicted by the TB-SMA potential is largely independent of temperature in the range of 0.01-298 K. The elongation leads to the formation of monatomic chains, as has been observed experimentally. The calculated force-versus-elongation curve is remarkably consistent with available experimental results.     

ChemInform Abstract: X-Ray Structural Studies of the Polymorphic Elpasolites K2LiAlF6 and Rb2LiGaF6.

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