Energetic disorder at the metal/organic semiconductor interface

The physics of organic semiconductors is dominated by the effects of energetic disorder. We show that image forces reduce the electrostatic component of the total energetic disorder near an interface with a metal electrode. Typically, the variance of energetic disorder is dramatically reduced at the first few layers of organic semiconductor molecules adjacent to the metal electrode. Implications for charge injection into organic semiconductors are discussed.Comment: 9 pages, 2 figure

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.Comment: 5 pages, REVTE

Distribution of averages in a correlated Gaussian medium as a tool for the estimation of the cluster distribution on size

Calculation of the distribution of the average value of a Gaussian random field in a finite domain is carried out for different cases. The results of the calculation demonstrate a strong dependence of the width of the distribution on the spatial correlations of the field. Comparison with the simulation results for the distribution of the size of the cluster indicates that the distribution of an average field could serve as a useful tool for the estimation of the asymptotic behavior of the distribution of the size of the clusters for "deep" clusters where value of the field on each site is much greater than the rms disorder.Comment: 15 pages, 6 figures, RevTe

Single molecule analysis of DNA wrapping and looping by a circular 14mer wheel of the bacteriophage 186 CI repressor

The lytic–lysogenic decision in bacteriophage 186 is governed by the 186 CI repressor protein in a unique way. The 186 CI is proposed to form a wheel-like oligomer that can mediate either wrapped or looped nucleoprotein complexes to provide the cooperative and competitive interactions needed for regulation. Although consistent with structural, biochemical and gene expression data, many aspects of this model are based on inference. Here, we use atomic force microscopy (AFM) to reveal the various predicted wrapped and looped species, and new ones, for CI regulation of lytic and lysogenic transcription. Automated AFM analysis showed CI particles of the predicted dimensions on the DNA, with CI multimerization favoured by DNA binding. Measurement of the length of the wrapped DNA segments indicated that CI may move on the DNA, wrapping or releasing DNA on either side of the wheel. Tethered particle motion experiments were consistent with wrapping and looping of DNA by CI in solution, where in contrast to λ repressor, the looped species were exceptionally stable. The CI regulatory system provides an intriguing comparison with that of nucleosomes, which share the ability to wrap and release similar sized segments of DNA.Haowei Wang, Ian B. Dodd, David D. Dunlap, Keith E. Shearwin, and Laura Finz

Evidence from K2 for rapid rotation in the descendant of an intermediate-mass star

Using patterns in the oscillation frequencies of a white dwarf observed by K2, we have measured the fastest rotation rate, 1.13(02) hr, of any isolated pulsating white dwarf known to date. Balmer-line fits to follow-up spectroscopy from the SOAR telescope show that the star (SDSSJ0837+1856, EPIC 211914185) is a 13,590(340) K, 0.87(03) solar-mass white dwarf. This is the highest mass measured for any pulsating white dwarf with known rotation, suggesting a possible link between high mass and fast rotation. If it is the product of single-star evolution, its progenitor was a roughly 4.0 solar-mass main-sequence B star; we know very little about the angular momentum evolution of such intermediate-mass stars. We explore the possibility that this rapidly rotating white dwarf is the byproduct of a binary merger, which we conclude is unlikely given the pulsation periods observed.Comment: 5 pages, 4 figure, 1 table; accepted for publication in The Astrophysical Journal Letter

On the role of a new type of correlated disorder in extended electronic states in the Thue-Morse lattice

A new type of correlated disorder is shown to be responsible for the appearance of extended electronic states in one-dimensional aperiodic systems like the Thue-Morse lattice. Our analysis leads to an understanding of the underlying reason for the extended states in this system, for which only numerical evidence is available in the literature so far. The present work also sheds light on the restrictive conditions under which the extended states are supported by this lattice.Comment: 11 pages, LaTeX V2.09, 1 figure (available on request), to appear in Physical Review Letter

Bloch oscillations, Zener tunneling and Wannier-Stark ladders in the time-domain

We present a time-domain analysis of carrier dynamics in a semiconductor superlattice with two minibands. Integration of the density-matrix equations of motion reveals a number of new features: (i) for certain values of the applied static electric field strong interband transitions occur; (ii) in static fields the complex time-dependence of the density-matrix displays a sequence of stable plateaus in the low field regime, and (iii) for applied fields with a periodic time-dependence the dynamic response can be understood in terms of the quasienergy spectra.Comment: 4 pages, 6 PostScript figures available from [email protected], REVTEX 3.

Frenkel Excitons in Random Systems With Correlated Gaussian Disorder

Optical absorption spectra of Frenkel excitons in random one-dimensional systems are presented. Two models of inhomogeneous broadening, arising from a Gaussian distribution of on-site energies, are considered. In one case the on-site energies are uncorrelated variables whereas in the second model the on-site energies are pairwise correlated (dimers). We observe a red shift and a broadening of the absorption line on increasing the width of the Gaussian distribution. In the two cases we find that the shift is the same, within our numerical accuracy, whereas the broadening is larger when dimers are introduced. The increase of the width of the Gaussian distribution leads to larger differences between uncorrelated and correlated disordered models. We suggest that this higher broadening is due to stronger scattering effects from dimers.Comment: 9 pages, REVTeX 3.0, 3 ps figures. To appear in Physical Review

Localization Properties of Electronic States in Polaron Model of poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA polymers

We numerically investigate localization properties of electronic states in a static model of poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA polymers with realistic parameters obtained by quantum-chemical calculation. The randomness in the on-site energies caused by the electron-phonon coupling are completely correlated to the off-diagonal parts. In the single electron model, the effect of the hydrogen-bond stretchings, the twist angles between the base pairs and the finite system size effects on the energy dependence of the localization length and on the Lyapunov exponent are given. The localization length is reduced by the influence of the fluctuations in the hydrogen bond stretchings. It is also shown that the helical twist angle affects the localization length in the poly(dG)-poly(dC) DNA polymer more strongly than in the poly(dA)-poly(dT) one. Furthermore, we show resonance structures in the energy dependence of the localization length when the system size is relatively small.Comment: 6 pages, 6 figure

Time evolution of models described by one-dimensional discrete nonlinear Schr\"odinger equation

The dynamics of models described by a one-dimensional discrete nonlinear Schr\"odinger equation is studied. The nonlinearity in these models appears due to the coupling of the electronic motion to optical oscillators which are treated in adiabatic approximation. First, various sizes of nonlinear cluster embedded in an infinite linear chain are considered. The initial excitation is applied either at the end-site or at the middle-site of the cluster. In both the cases we obtain two kinds of transition: (i) a cluster-trapping transition and (ii) a self-trapping transition. The dynamics of the quasiparticle with the end-site initial excitation are found to exhibit, (i) a sharp self-trapping transition, (ii) an amplitude-transition in the site-probabilities and (iii) propagating soliton-like waves in large clusters. Ballistic propagation is observed in random nonlinear systems. The effect of nonlinear impurities on the superdiffusive behavior of random-dimer model is also studied.Comment: 16 pages, REVTEX, 9 figures available upon request, To appear in Physical Review