Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages

We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the rings, the convex and the quasiplanar structures, the tubes and, the closed structures. A staggered double-ring is found to be the most stable structure amongst the isomers studied. Our calculations reveal that a 24-atom boron cluster does form closed 3-d structures. All isomers show staggered arrangement of nearest neighbor atoms. Such a staggering facilitates $sp^2$ hybridization in boron cluster. A polarization of bonds between the peripheral atoms in the ring and the planar isomers is also seen. Finally, we discuss the fusion of two boron icosahedra. We find that the fusion occurs when the distance between the two icosahedra is less than a critical distance of about 6.5a.u.Comment: 8 pages, 9 figures in jpeg format Editorially approved for publication in Phys. Rev.

What determines the spreading of a wave packet?

The multifractal dimensions D2^mu and D2^psi of the energy spectrum and eigenfunctions, resp., are shown to determine the asymptotic scaling of the width of a spreading wave packet. For systems where the shape of the wave packet is preserved the k-th moment increases as t^(k*beta) with beta=D2^mu/D2^psi, while in general t^(k*beta) is an optimal lower bound. Furthermore, we show that in d dimensions asymptotically in time the center of any wave packet decreases spatially as a power law with exponent D_2^psi - d and present numerical support for these results.Comment: Physical Review Letters to appear, 4 pages postscript with figure

Fourier-Space Crystallography as Group Cohomology

We reformulate Fourier-space crystallography in the language of cohomology of groups. Once the problem is understood as a classification of linear functions on the lattice, restricted by a particular group relation, and identified by gauge transformation, the cohomological description becomes natural. We review Fourier-space crystallography and group cohomology, quote the fact that cohomology is dual to homology, and exhibit several results, previously established for special cases or by intricate calculation, that fall immediately out of the formalism. In particular, we prove that {\it two phase functions are gauge equivalent if and only if they agree on all their gauge-invariant integral linear combinations} and show how to find all these linear combinations systematically.Comment: plain tex, 14 pages (replaced 5/8/01 to include archive preprint number for reference 22

Fluorescence decay in aperiodic Frenkel lattices

We study motion and capture of excitons in self-similar linear systems in which interstitial traps are arranged according to an aperiodic sequence, focusing our attention on Fibonacci and Thue-Morse systems as canonical examples. The decay of the fluorescence intensity following a broadband pulse excitation is evaluated by solving the microscopic equations of motion of the Frenkel exciton problem. We find that the average decay is exponential and depends only on the concentration of traps and the trapping rate. In addition, we observe small-amplitude oscillations coming from the coupling between the low-lying mode and a few high-lying modes through the topology of the lattice. These oscillations are characteristic of each particular arrangement of traps and they are directly related to the Fourier transform of the underlying lattice. Our predictions can be then used to determine experimentally the ordering of traps.Comment: REVTeX 3.0 + 3PostScript Figures + epsf.sty (uuencoded). To appear in Physical Review

Quantum mechanical relaxation of open quasiperiodic systems

We study the time evolution of the survival probability $P(t)$ in open one-dimensional quasiperiodic tight-binding samples of size $L$, at critical conditions. We show that it decays algebraically as $P(t)\sim t^{-\alpha}$ up to times $t^*\sim L^{\gamma}$, where $\alpha = 1-D_0^E$, $\gamma=1/D_0^E$ and $D_0^E$ is the fractal dimension of the spectrum of the closed system. We verified these results for the Harper model at the metal-insulator transition and for Fibonacci lattices. Our predictions should be observable in propagation experiments with electrons or classical waves in quasiperiodic superlattices or dielectric multilayers.Comment: 4 pages, 5 figure

Crossover between aperiodic and homogeneous semi-infinite critical behaviors in multilayered two-dimensional Ising models

We investigate the surface critical behavior of two-dimensional multilayered aperiodic Ising models in the extreme anisotropic limit. The system under consideration is obtained by piling up two types of layers with respectively $p$ and $q$ spin rows coupled via nearest neighbor interactions $\lambda r$ and $\lambda$, where the succession of layers follows an aperiodic sequence. Far away from the critical regime, the correlation length $\xi_\perp$ is smaller than the first layer width and the system exhibits the usual behavior of an ordinary surface transition. In the other limit, in the neighborhood of the critical point, $\xi_\perp$ diverges and the fluctuations are sensitive to the non-periodic structure of the system so that the critical behavior is governed by a new fixed point. We determine the critical exponent associated to the surface magnetization at the aperiodic critical point and show that the expected crossover between the two regimes is well described by a scaling function. From numerical calculations, the parallel correlation length $\xi_\parallel$ is then found to behave with an anisotropy exponent $z$ which depends on the aperiodic modulation and the layer widths.Comment: LaTeX file, 9 pages, 8 eps figures, to appear in Phys. Rev.

Energy spectra, wavefunctions and quantum diffusion for quasiperiodic systems

We study energy spectra, eigenstates and quantum diffusion for one- and two-dimensional quasiperiodic tight-binding models. As our one-dimensional model system we choose the silver mean or `octonacci' chain. The two-dimensional labyrinth tiling, which is related to the octagonal tiling, is derived from a product of two octonacci chains. This makes it possible to treat rather large systems numerically. For the octonacci chain, one finds singular continuous energy spectra and critical eigenstates which is the typical behaviour for one-dimensional Schr"odinger operators based on substitution sequences. The energy spectra for the labyrinth tiling can, depending on the strength of the quasiperiodic modulation, be either band-like or fractal-like. However, the eigenstates are multifractal. The temporal spreading of a wavepacket is described in terms of the autocorrelation function C(t) and the mean square displacement d(t). In all cases, we observe power laws for C(t) and d(t) with exponents -delta and beta, respectively. For the octonacci chain, 0<delta<1, whereas for the labyrinth tiling a crossover is observed from delta=1 to 0<delta<1 with increasing modulation strength. Corresponding to the multifractal eigenstates, we obtain anomalous diffusion with 0<beta<1 for both systems. Moreover, we find that the behaviour of C(t) and d(t) is independent of the shape and the location of the initial wavepacket. We use our results to check several relations between the diffusion exponent beta and the fractal dimensions of energy spectra and eigenstates that were proposed in the literature.Comment: 24 pages, REVTeX, 10 PostScript figures included, major revision, new results adde

Transmission and Spectral Aspects of Tight Binding Hamiltonians for the Counting Quantum Turing Machine

It was recently shown that a generalization of quantum Turing machines (QTMs), in which potentials are associated with elementary steps or transitions of the computation, generates potential distributions along computation paths of states in some basis B. The distributions are computable and are thus periodic or have deterministic disorder. These generalized machines (GQTMs) can be used to investigate the effect of potentials in causing reflections and reducing the completion probability of computations. This work is extended here by determination of the spectral and transmission properties of an example GQTM which enumerates the integers as binary strings. A potential is associated with just one type of step. For many computation paths the potential distributions are initial segments of a quasiperiodic distribution that corresponds to a substitution sequence. The energy band spectra and Landauer Resistance (LR) are calculated for energies below the barrier height by use of transfer matrices. The LR fluctuates rapidly with momentum with minima close to or at band-gap edges. For several values of the parameters, there is good transmission over some momentum regions.Comment: 22 pages Latex, 13 postscript figures, Submitted to Phys. Rev.