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

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

Effect of nonlinearity on the dynamics of a particle in dc field-induced systems

Dynamics of a particle in a perfect chain with one nonlinear impurity and in a perfect nonlinear chain under the action of dc field is studied numerically. The nonlinearity appears due to the coupling of the electronic motion to optical oscillators which are treated in adiabatic approximation. We study for both the low and high values of field strength. Three different range of nonlinearity is obtained where the dynamics is different. In low and intermediate range of nonlinearity, it reduces the localization. In fact in the intermediate range subdiffusive behavior in the perfect nonlinear chain is obtained for a long time. In all the cases a critical value of nonlinear strength exists where self-trapping transition takes place. This critical value depends on the system and the field strength. Beyond the self-trapping transition nonlinearity enhances the localization.Comment: 9 pages, Revtex, 6 ps figures include

Vibrational signatures for low-energy intermediate-sized Si clusters

We report low-energy locally stable structures for the clusters Si20 and Si21. The structures were obtained by performing geometry optimizations within the local density approximation. Our calculated binding energies for these clusters are larger than any previously reported for this size regime. To aid in the experimental identification of the structures, we have computed the full vibrational spectra of the clusters, along with the Raman and IR activities of the various modes using a recently developed first-principles technique. These represent, to our knowledge, the first calculations of Raman and IR spectra for Si clusters of this size

Static dipole polarizability of C70 fullerene

The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with diffuse functions are used and the exchange-correlation effects are described within the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA). The calculated polarizability of C70 is 103 Angstrom^3, in excellent agreement with the experimental value of 102 Angstrom^3, and is completely determined by the electronic part, vibrational contribution being negligible. The ratio of polarizabilities of C70 and C60 is 1.26. The comparison of polarizability calculated with only local terms (LDA) in the PBE functional to that obtained with PBE-GGA shows that LDA is sufficient to determine the static dipole polarizability of C70.Comment: IOP style, 1 figur

Backward diode composed of a metallic and semiconducting nanotube

The conditions necessary for a nanotube junction connecting a metallic and semiconducting nanotube to rectify the current are theoretically investigated. A tight binding model is used for the analysis, which includes the Hartree-Fock approximation and the Green's function method. It is found that the junction has a behavior similar to the backward diode if the gate electrode is located nearby and the Fermi level of the semiconducting tube is near the gap. Such a junction would be advantageous since the required length for the rectification could be reduced.Comment: 4 pages, RevTeX, uses epsf.st

Periodic features in the Dynamic Structure Factor of the Quasiperiodic Period-doubling Lattice

We present an exact real-space renormalization group (RSRG) method for evaluating the dynamic structure factor of an infinite one-dimensional quasiperiodic period-doubling (PD) lattice. We observe that for every normal mode frequency of the chain, the dynamic structure factor $S(q,\omega)$ always exhibits periodicity with respect to the wave vector $q$ and the presence of such periodicity even in absence of translational invariance in the system is quite surprising. Our analysis shows that this periodicity in $S(q,\omega)$ actually indicates the presence of delocalized phonon modes in the PD chain. The Brillouin Zones of the lattice are found to have a hierarchical structure and the dispersion relation gives both the acoustic as well as optical branches. The phonon dispersion curves have a nested structure and we have shown that it is actually the superposition of the dispersion curves of an infinite set of periodic lattices.Comment: 9 pages, 3 postscript figures, REVTeX, To appear in Phys. Rev. B (1 February 1998-I

Bacillus pumilus B12 Degrades Polylactic Acid and Degradation Is Affected by Changing Nutrient Conditions

Poly-lactic acid (PLA) is increasingly used as a biodegradable alternative to traditional petroleum-based plastics. In this study, we identify a novel agricultural soil isolate of Bacillus pumilus (B12) that is capable of degrading high molecular weight PLA films. This degradation can be detected on a short timescale, with significant degradation detected within 48-h by the release of L-lactate monomers, allowing for a rapid identification ideal for experimental variation. The validity of using L-lactate as a proxy for degradation of PLA films is corroborated by loss of rigidity and appearance of fractures in PLA films, as measured by atomic force microscopy and scanning electron microscopy (SEM), respectively. Furthermore, we have observed a dose-dependent decrease in PLA degradation in response to an amino acid/nucleotide supplement mix that is driven mainly by the nucleotide base adenine. In addition, amendments of the media with specific carbon sources increase the rate of PLA degradation, while phosphate and potassium additions decrease the rate of PLA degradation by B. pumilus B12. These results suggest B. pumilus B12 is adapting its enzymatic expression based on environmental conditions and that these conditions can be used to study the regulation of this process. Together, this work lays a foundation for studying the bacterial degradation of biodegradable plastics

Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: C28_{28}C and (C28)2_{28})_{2}

We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show that this new form of solid carbon has lower energy than hyperdiamond, the recently proposed form composed of \cs \ units in the diamond structure. To understand the bonding character of of these cluster-based solids, we analyze the electronic structure of \csc \ and of hyperdiamond and compare them to the electronic states of crystalline cubic diamond.Comment: 15 pages, latex, no 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