Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)], we perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu(111) as a function of lateral position and height. We find that the vdW-DF inclusion of nonlocal correlations (responsible for dispersive interactions) changes the relative stability of eight binding-position options and increases the binding energy by over an order of magnitude, achieving good agreement with experiment. The admolecules can move almost freely along a honeycomb web of "corridors" passing between fcc and hcp hollow sites via bridge sites. Our diffusion barriers (for dilute and two condensed adsorbate phases) are consistent with experimental observations. Further vdW-DF calculations suggest that the more compact (hexagonal) Bz-overlayer phase, with lattice constant a = 6.74 \AA, is due to direct Bz-Bz vdW attraction, which extends to ~8 \AA. We attribute the second, sparser hexagonal Bz phase, with a = 10.24 \AA, to indirect electronic interactions mediated by the metallic surface state on Cu(111). To support this claim, we use a formal Harris-functional approach to evaluate nonperturbationally the asymptotic form of this indirect interaction. Thus, we can account well for benzene self-organization on Cu(111).Comment: 13 pages, 7 figures, 3 tables, submitted for publication Accepted for publication in Phys. Rev. B. This version contains improved notation (with corresponding relabeling of figures), very small corrections to some tabulated values, and corrections concerning lattice lengths and subsequent discussion of commensurability of unit-cell dimension

The Effects of Next-Nearest-Neighbor Interactions on the Orientation Dependence of Step Stiffness: Reconciling Theory with Experiment for Cu(001)

Within the solid-on-solid (SOS) approximation, we carry out a calculation of the orientational dependence of the step stiffness on a square lattice with nearest and next-nearest neighbor interactions. At low temperature our result reduces to a simple, transparent expression. The effect of the strongest trio (three-site, non pairwise) interaction can easily be incorporated by modifying the interpretation of the two pairwise energies. The work is motivated by a calculation based on nearest neighbors that underestimates the stiffness by a factor of 4 in directions away from close-packed directions, and a subsequent estimate of the stiffness in the two high-symmetry directions alone that suggested that inclusion of next-nearest-neighbor attractions could fully explain the discrepancy. As in these earlier papers, the discussion focuses on Cu(001).Comment: 8 pages, 3 figures, submitted to Phys. Rev.

Schrodinger equation for the one particle density matrix of thermal systems: An alternative formulation of Bose-Einstein condensation

We formulate a linear Schrodinger equation with the temperature-dependent potential for the one-particle density matrix and obtain the condensation temperature of the Bose-Einstein condensate from a bound-state condition for the Schrodinger equation both with and without the confining trap. The results are in very good agreement with those of the full statistical physics treatment. This is an alternative to the Bose-Einstein condensation in the standard ideal Bose gas treatment.Comment: 4 pages, 2 figure

Einstein's fluctuation formula. A historical overview

A historical overview is given on the basic results which appeared by the year 1926 concerning Einstein's fluctuation formula of black-body radiation, in the context of light-quanta and wave-particle duality. On the basis of the original publications (from Planck's derivation of the black-body spectrum and Einstein's introduction of the photons up to the results of Born, Heisenberg and Jordan on the quantization of a continuum) a comparative study is presented on the first line of thoughts that led to the concept of quanta. The nature of the particle-like fluctuations and the wave-like fluctuations are analysed by using several approaches. With the help of the classical probability theory, it is shown that the infinite divisibility of the Bose distribution leads to the new concept of classical poissonian photo-multiplets or to the binary photo-multiplets of fermionic character. As an application, Einstein's fluctuation formula is derived as a sum of fermion type fluctuations of the binary photo-multiplets.Comment: 34 page

Reply to "Can gravitational dynamics be obtained by diffeomorphism invariance of action?"

In a previous work we showed that, in a suitable setting, one can use diffeomorphism invariance in order to derive gravitational field equations from boundary terms of the gravitational action. Standing by our results we reply here to a recent comment questioning their validity.Comment: Accepted for publication in PR

On the interaction of a single-photon wave packet with an excited atom

The interaction of a single-photon wave packet with an initially excited two-level atom in free space is studied in semiclassical and quantum approaches. It is shown that the final state of the field does not contain doubly occupied modes. The process of the atom's transition to the ground state may be accelerated, decelerated or even reversed by the incoming photon, depending on parameters. The spectrum of emitted radiation is close to the sum of the spectrum of the incoming single-photon wave packet and the natural line shape, with small and complicated deviations.Comment: 17 pages, 5 figure

Irreducible decomposition of Gaussian distributions and the spectrum of black-body radiation

It is shown that the energy of a mode of a classical chaotic field, following the continuous exponential distribution as a classical random variable, can be uniquely decomposed into a sum of its fractional part and of its integer part. The integer part is a discrete random variable (we call it Planck variable) whose distribution is just the Bose distribution yielding the Planck law of black-body radiation. The fractional part is the dark part (we call is dark variable) with a continuous distribution, which is, of course, not observed in the experiments. It is proved that the Bose distribution is infinitely divisible, and the irreducible decomposition of it is given. The Planck variable can be decomposed into an infinite sum of independent binary random variables representing the binary photons (more accurately photo-molecules or photo-multiplets) of energies 2^s*h*nu with s=0,1,2... . These binary photons follow the Fermi statistics. Consequently, the black-body radiation can be viewed as a mixture of statistically and thermodynamically independent fermion gases consisting of binary photons. The binary photons give a natural tool for the dyadic expansion of arbitrary (but not coherent) ordinary photon excitations. It is shown that the binary photons have wave-particle fluctuations of fermions. These fluctuations combine to give the wave-particle fluctuations of the original bosonic photons expressed by the Einstein fluctuation formula.Comment: 29 page

Low-Temperature Orientation Dependence of Step Stiffness on {111} Surfaces

For hexagonal nets, descriptive of {111} fcc surfaces, we derive from combinatoric arguments a simple, low-temperature formula for the orientation dependence of the surface step line tension and stiffness, as well as the leading correction, based on the Ising model with nearest-neighbor (NN) interactions. Our formula agrees well with experimental data for both Ag and Cu{111} surfaces, indicating that NN-interactions alone can account for the data in these cases (in contrast to results for Cu{001}). Experimentally significant corollaries of the low-temperature derivation show that the step line tension cannot be extracted from the stiffness and that with plausible assumptions the low-temperature stiffness should have 6-fold symmetry, in contrast to the 3-fold symmetry of the crystal shape. We examine Zia's exact implicit solution in detail, using numerical methods for general orientations and deriving many analytic results including explicit solutions in the two high-symmetry directions. From these exact results we rederive our simple result and explore subtle behavior near close-packed directions. To account for the 3-fold symmetry in a lattice gas model, we invoke a novel orientation-dependent trio interaction and examine its consequences.Comment: 11 pages, 8 figure

Field equations from a surface term

As is well known, in order for the Einstein--Hilbert action to have a well defined variation, and therefore to be used for deriving field equation through the stationary action principle, it has to be amended by the addition of a suitable boundary term. It has recently been claimed that, if one constructs an action by adding this term to the matter action, the Einstein field equations can be derived by requiring this action to be invariant under active transformations which are normal to a null boundary. In this paper we re-examine this approach both for the case of pure gravity and in the presence of matter. We show that in the first case this procedure holds for more general actions than the Einstein-Hilbert one and trace the basis of this remarkable attribute. However, it is also pointed out the when matter is rigorously considered the approach breaks down. The reasons for that are thoroughly discussed.Comment: Typos corrected, minor changes to match published versio

Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)

The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wavefunctions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well-converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.Comment: 11 pages, 6 figures, 4 tables; accepted for publication by Phys. Rev. B; changes from v1 in response to referee comments, esp. to Sections I and V.B (inc. Table 4), with many added references, but no change in results or conclusion