AIRBED: a simplified density functional theory model for physisorption on surfaces

Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modification is made to the damping function in DFT-D2 calculations, to describe repulsion at small internuclear distances. The resulting Atomic Interactions Represented By Empirical Dispersion (AIRBED) approach is used to model the physisorption of molecules on surfaces such as graphene and hexagonal boron nitride, where the constituent atoms of the surface are no longer required to be included explicitly in the density functional theory calculation but are represented by a point charge to capture electrostatic effects. It is shown that this model can reproduce the structures predicted by full DFT-D2 calculations to a high degree of accuracy. The significant reduction in computational cost allows much larger systems to be studied, including molecular arrays on surfaces and sandwich complexes involving organic molecules between two surface layers

Dynamic scanning probe microscopy of adsorbed molecules on graphite

We have used a combined dynamic scanning tunneling and atomic force microscope to study the organisation of weakly bound adsorbed molecules on a graphite substrate. Specifically we have acquired images of islands of the perylene derivative molecules. These weakly bound molecules may be imaged in dynamic STM, in which the probe is oscillated above the surface. We show that molecular resolution may be readily attained and that a similar mode of imaging may be realised using conventional STM arrangement. We also show, using tunnelling spectroscopy, the presence of an energy gap for the adsorbed molecules confirming a weak molecule-substrate interaction.Comment: 11 pages, 2 figure

Molecular random tilings as glasses

We have recently shown [Blunt et al., Science 322, 1077 (2008)] that p-terphenyl-3,5,3',5'-tetracarboxylic acid adsorbed on graphite self-assembles into a two-dimensional rhombus random tiling. This tiling is close to ideal, displaying long range correlations punctuated by sparse localised tiling defects. In this paper we explore the analogy between dynamic arrest in this type of random tilings and that of structural glasses. We show that the structural relaxation of these systems is via the propagation--reaction of tiling defects, giving rise to dynamic heterogeneity. We study the scaling properties of the dynamics, and discuss connections with kinetically constrained models of glasses.Comment: 5 pages, 5 figure

Harmonic Content of Strain-induced Potential Modulation in Unidirectional Lateral Superlattices

Detailed analysis of the commensurability oscillation (CO) has been performed on unidirectional lateral superlattices with periods ranging from a=92 to 184 nm. Fourier analysis reveals the second (and the third) harmonics along with the fundamental oscillation for a>=138 nm (184 nm) at low-enough temperature, evincing the presence of corresponding harmonics in the profile of the potential modulation. The harmonics manifest themselves in CO with demagnified amplitude due to the low-pass filtering action of the thermal damping factor; with a suitable consideration of the damping effect, the harmonics of the modulation potential are found to have the amplitudes V_2 and V_3 up to roughly 30% of that of the fundamental component V_1, despite the small ratio of the period a to the depth d = 99 nm of the two-dimensional electron gas (2DEG) from the surface. The dependence of V_n on a indicates that the fundamental component originates at the surface, while the higher harmonics arise from the effect of the strain that penetrates down into subsurface. The manipulation of high harmonics thus provides a useful technique to introduce small length-scale modulation into high-mobility 2DEGs located deep inside the wafer.Comment: 9 pages, 5 figure

Opening an energy gap in an electron double layer system at integer filling factor in a tilted magnetic field

We employ magnetocapacitance measurements to study the spectrum of a double layer system with gate-voltage-tuned electron density distributions in tilted magnetic fields. For the dissipative state in normal magnetic fields at filling factor $\nu=3$ and 4, a parallel magnetic field component is found to give rise to opening a gap at the Fermi level. We account for the effect in terms of parallel-field-caused orthogonality breaking of the Landau wave functions with different quantum numbers for two subbands.Comment: 4 pages, 4 figures included, to appear in JETP Letter

Random and ordered phases of off-lattice rhombus tiles

We study the covering of the plane by non-overlapping rhombus tiles, a problem well-studied only in the limiting case of dimer coverings of regular lattices. We go beyond this limit by allowing tiles to take any position and orientation on the plane, to be of irregular shape, and to possess different types of attractive interactions. Using extensive numerical simulations we show that at large tile densities there is a phase transition from a fluid of rhombus tiles to a solid packing with broken rotational symmetry. We observe self-assembly of broken-symmetry phases, even at low densities, in the presence of attractive tile-tile interactions. Depending on tile shape and interactions the solid phase can be random, possessing critical orientational fluctuations, or crystalline. Our results suggest strategies for controlling tiling order in experiments involving `molecular rhombi'.Comment: Supp. Info. and version with high-res figures at http://nanotheory.lbl.gov/people/rhombus_paper/rhombus.htm

Weiss Oscillations in Surface Acoustic Wave Propagation

The interaction of a surface acoustic wave (SAW) with a a two-dimensional electron gas in a periodic electric potential and a classical magnetic field is considered. We calculate the attenuation of the SAW and its velocity change and show that these quantities exhibit Weiss oscillations.Comment: 4 pages REVTEX, 2 figures included as eps file

Nonequilibrium dynamics of fully frustrated Ising models at T=0

We consider two fully frustrated Ising models: the antiferromagnetic triangular model in a field of strength, $h=H T k_B$, as well as the Villain model on the square lattice. After a quench from a disordered initial state to T=0 we study the nonequilibrium dynamics of both models by Monte Carlo simulations. In a finite system of linear size, $L$, we define and measure sample dependent "first passage time", $t_r$, which is the number of Monte Carlo steps until the energy is relaxed to the ground-state value. The distribution of $t_r$, in particular its mean value, $$, is shown to obey the scaling relation, $\sim L^2 \ln(L/L_0)$, for both models. Scaling of the autocorrelation function of the antiferromagnetic triangular model is shown to involve logarithmic corrections, both at H=0 and at the field-induced Kosterlitz-Thouless transition, however the autocorrelation exponent is found to be $H$ dependent.Comment: 7 pages, 8 figure

Magnetotunneling as a Probe of Luttinger-Liquid Behavior

A novel method for detecting Luttinger-liquid behavior is proposed. The idea is to measure the tunneling conductance between a quantum wire and a parallel two-dimensional electron system as a function of both the potential difference between them, $V$, and an in-plane magnetic field, $B$. We show that the two-parameter dependence on $B$ and $V$ allows for a determination of the characteristic dependence on wave vector $q$ and frequency $\omega$ of the {\it spectral function}, $A_{\rm LL}(q,\omega)$, of the quantum wire. In particular, the separation of spin and charge in the Luttinger liquid should manifest itself as singularities in the $I$-$V$-characteristic. The experimental feasibility of the proposal is discussed.Comment: Accepted for publication in Phys. Rev. Let