A solvable non-conservative model of Self-Organized Criticality

We present the first solvable non-conservative sandpile-like critical model of Self-Organized Criticality (SOC), and thereby substantiate the suggestion by Vespignani and Zapperi [A. Vespignani and S. Zapperi, Phys. Rev. E 57, 6345 (1998)] that a lack of conservation in the microscopic dynamics of an SOC-model can be compensated by introducing an external drive and thereby re-establishing criticality. The model shown is critical for all values of the conservation parameter. The analytical derivation follows the lines of Broeker and Grassberger [H.-M. Broeker and P. Grassberger, Phys. Rev. E 56, 3944 (1997)] and is supported by numerical simulation. In the limit of vanishing conservation the Random Neighbor Forest Fire Model (R-FFM) is recovered.Comment: 4 pages in RevTeX format (2 Figures) submitted to PR

Broken scaling in the Forest Fire Model

We investigate the scaling behavior of the cluster size distribution in the Drossel-Schwabl Forest Fire model (DS-FFM) by means of large scale numerical simulations, partly on (massively) parallel machines. It turns out that simple scaling is clearly violated, as already pointed out by Grassberger [P. Grassberger, J. Phys. A: Math. Gen. 26, 2081 (1993)], but largely ignored in the literature. Most surprisingly the statistics not seems to be described by a universal scaling function, and the scale of the physically relevant region seems to be a constant. Our results strongly suggest that the DS-FFM is not critical in the sense of being free of characteristic scales.Comment: 9 pages in RevTEX4 format (9 figures), submitted to PR

Oxidation States of Graphene: Insights from Computational Spectroscopy

When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many different oxidation species randomly distributed on the basal plane, GO has a complicated nonstoichiometric atomic structure that is still not well understood in spite of of intensive studies involving many experimental techniques. Controversies often exist in experimental data interpretation. We report here a first principles study on binding energy of carbon 1s orbital in GO. The calculated results can be well used to interpret experimental X-ray photoelectron spectroscopy (XPS) data and provide a unified spectral assignment. Based on the first principles understanding of XPS, a GO structure model containing new oxidation species epoxy pair and epoxy-hydroxy pair is proposed. Our results demonstrate that first principles computational spectroscopy provides a powerful means to investigate GO structure.Comment: accepted by J. Chem. Phy

Synchronization and Coarsening (without SOC) in a Forest-Fire Model

We study the long-time dynamics of a forest-fire model with deterministic tree growth and instantaneous burning of entire forests by stochastic lightning strikes. Asymptotically the system organizes into a coarsening self-similar mosaic of synchronized patches within which trees regrow and burn simultaneously. We show that the average patch length grows linearly with time as t-->oo. The number density of patches of length L, N(L,t), scales as ^{-2}M(L/), and within a mean-field rate equation description we find that this scaling function decays as e^{-1/x} for x-->0, and as e^{-x} for x-->oo. In one dimension, we develop an event-driven cluster algorithm to study the asymptotic behavior of large systems. Our numerical results are consistent with mean-field predictions for patch coarsening.Comment: 5 pages, 4 figures, 2-column revtex format. To be submitted to PR

Universal Behavior of the Coefficients of the Continuous Equation in Competitive Growth Models

The competitive growth models involving only one kind of particles (CGM), are a mixture of two processes one with probability $p$ and the other with probability $1-p$. The $p-$dependance produce crossovers between two different regimes. We demonstrate that the coefficients of the continuous equation, describing their universality classes, are quadratic in $p$ (or $1-p$). We show that the origin of such dependance is the existence of two different average time rates. Thus, the quadratic $p-$dependance is an universal behavior of all the CGM. We derive analytically the continuous equations for two CGM, in 1+1 dimensions, from the microscopic rules using a regularization procedure. We propose generalized scalings that reproduce the scaling behavior in each regime. In order to verify the analytic results and the scalings, we perform numerical integrations of the derived analytical equations. The results are in excellent agreement with those of the microscopic CGM presented here and with the proposed scalings.Comment: 9 pages, 3 figure

A Cellular Automaton Model for Diffusive and Dissipative Systems

We study a cellular automaton model, which allows diffusion of energy (or equivalently any other physical quantities such as mass of a particular compound) at every lattice site after each timestep. Unit amount of energy is randomly added onto a site. Whenever the local energy content of a site reaches a fixed threshold $E_{c1}$, energy will be dissipated. Dissipation of energy propagates to the neighboring sites provided that the energy contents of those sites are greater than or equal to another fixed threshold $E_{c2} (\leq E_{c1})$. Under such dynamics, the system evolves into three different types of states depending on the values of $E_{c1}$ and $E_{c2}$ as reflected in their dissipation size distributions, namely: localized peaks, power laws, or exponential laws. This model is able to describe the behaviors of various physical systems including the statistics of burst sizes and burst rates in type-I X-ray bursters. Comparisons between our model and the famous forest-fire model (FFM) are made.Comment: in REVTEX 3.0. Figures available on request. Extensively revised. Accepted by Phys.Rev.

A large-scale correlated study of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian

In this paper we present large-scale correlated calculations of linear optical absorption spectrum of oligo-acenes containing up to seven benzene rings. For the calculations we used the Pariser-Parr-Pople (P-P-P) Hamiltonian, along with the configuration interaction (CI) technique at various levels such as the full CI (FCI), the quadruple CI (QCI) and multi-reference singles-doubles CI (MRSDCI). The role of Coulomb parameters used in the P-P-P Hamiltonian was examined by considering standard Ohno parameters, as well as a screened set of parameters. A detailed analysis of the many-body character of the important excited states contributing to the linear absorption has also been performed. The results of our calculations have been compared extensively with the theoretical work of other authors, as well as with the experiments.Comment: 45 pages, 9 figure

The radical character of the acenes: A density matrix renormalization group study

We present a detailed investigation of the acene series using high-level wavefunction theory. Our ab-initio Density Matrix Renormalization Group algorithm has enabled us to carry out Complete Active Space calculations on the acenes from napthalene to dodecacene correlating the full pi-valence space. While we find that the ground-state is a singlet for all chain-lengths, examination of several measures of radical character, including the natural orbitals, effective number of unpaired electrons, and various correlation functions, suggests that the longer acene ground-states are polyradical in nature.Comment: 10 pages, 8 figures, supplementary material, to be published in J. Chem. Phys. 127, 200

Dehydrogenated polycyclic aromatic hydrocarbons and UV bump

Recent calculations have shown that the UV bump at about 217.5 nm in the extinction curve can be explained by a complex mixture of PAHs in several charge states. Other studies proposed that the carriers are a restricted population made of neutral and singly-ionised dehydrogenated coronene molecules (C24Hn, n less than 3), in line with models of the hydrogenation state of interstellar PAHs predicting that medium-sized species are highly dehydrogenated. To assess the observational consequences of the latter hypothesis we have undertaken a systematic study of the electronic spectra of dehydrogenated PAHs. We use our first results to see whether such spectra show strong general trends upon dehydrogenation. We used state-of-the-art techniques in the framework of the density functional theory (DFT) to obtain the electronic ground-state geometries, and of the time- dependent DFT to evaluate the electronic excited-state properties. We computed the absorption cross-section of the species C24Hn (n=12,10,8,6,4,2,0) in their neutral and cationic charge-states. Similar calculations were performed for other PAHs and their fullydehydrogenated counterparts. pi electron energies are always found to be strongly affected by dehydrogenation. In all cases we examined, progressive dehydrogenation translates into a correspondingly progressive blue shift of the main electronic transitions. In particular, the pi-pi* collective resonance becomes broader and bluer with dehydrogenation. Its calculated energy position is therefore predicted to fall in the gap between the UV bump and the far-UV rise of the extinction curve. Since this effect appears to be systematic, it poses a tight observational limit on the column density of strongly dehydrogenated medium-sized PAHs.Comment: 5 pages, 7 figures, Astronomy & Astrophysics, in pres

Clar Sextet Analysis of Triangular, Rectangular and Honeycomb Graphene Antidot Lattices

Pristine graphene is a semimetal and thus does not have a band gap. By making a nanometer scale periodic array of holes in the graphene sheet a band gap may form; the size of the gap is controllable by adjusting the parameters of the lattice. The hole diameter, hole geometry, lattice geometry and the separation of the holes are parameters that all play an important role in determining the size of the band gap, which, for technological applications, should be at least of the order of tenths of an eV. We investigate four different hole configurations: the rectangular, the triangular, the rotated triangular and the honeycomb lattice. It is found that the lattice geometry plays a crucial role for size of the band gap: the triangular arrangement displays always a sizable gap, while for the other types only particular hole separations lead to a large gap. This observation is explained using Clar sextet theory, and we find that a sufficient condition for a large gap is that the number of sextets exceeds one third of the total number of hexagons in the unit cell. Furthermore, we investigate non-isosceles triangular structures to probe the sensitivity of the gap in triangular lattices to small changes in geometry