Probing the Shape of a Graphene Nanobubble

Gas molecules trapped between graphene and various substrates in the form of bubbles are observed experimentally. The study of these bubbles is useful in determining the elastic and mechanical properties of graphene, adhesion energy between graphene and substrate, and manipulating the electronic properties via strain engineering. In our numerical simulations, we use a simple description of elastic potential and adhesion energy to show that for small gas bubbles ($\sim 10$ nm) the van der Waals pressure is in the order of 1 GPa. These bubbles show universal shape behavior irrespective of their size, as observed in recent experiments. With our results the shape and volume of the trapped gas can be determined via the vibrational density of states (VDOS) using experimental techniques such as inelastic tunneling and inelastic neutron scattering. The elastic energy distribution in the graphene layer which traps the nanobubble is homogeneous apart from its edge, but the strain depends on the bubble size thus variation in bubble size allows control of the electronic and optical properties.Comment: 5 Figures (Supplementary: 1 Figure), Accepted for publication in PCC

Structural characterization of carbon nanotubes via the vibrational density of states

The electrical and chemical properties of carbon nanotubes vary significantly with different chirality and diameter, making the experimental determination of these structural properties important. Here, we show that the vibrational density of states (VDOS) contains information on the structure of carbon nanotubes, particularly at low frequencies. We show that the diameter and chirality of the nanotubes can be determined from the characteristic low frequency $L$ and $L'$ modes in the VDOS. For zigzag nanotubes, the $L$ peak splits into two peaks giving rise to another low energy $L"$ peak. The significant changes in the frequencies and relative intensities of these peaks open up a route to distinguish among structurally different nanotubes. A close study of different orientations of Stone-Wales defects with varying defect density reveals that different structural defects also leave distinct fingerprints in the VDOS, particularly in the $L$ and $L'$ modes. With our results, more structural information can be obtained from experiments which can directly measure the VDOS, such as inelastic electron and inelastic neutron spectroscopy.Comment: 5 Figures, Accepted for publication in Carbo

Cheap and near exact CASSCF with large active spaces

We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed derivation of the theory and show that difficulties associated with non-variationality of the HCI procedure can be overcome by making use of the Lagrangian formulation to calculate the HCI relaxed two body reduced density matrix. HCISCF is then used to study the electronic structure of butadiene, pentacene, and Fe-porphyrin. One of the most striking results of our work is that the converged active space orbitals obtained from HCISCF are relatively insensitive to the accuracy of the HCI calculation. This allows us to obtain nearly converged CASSCF energies with an estimated error of less than 1 mHa using the orbitals obtained from the HCISCF procedure in which the integral transformation is the dominant cost. For example, an HCISCF calculation on Fe-Porphyrin model complex with an active space of (44e, 44o) took only 412 seconds per iteration on a single node containing 28 cores, out of which 185 seconds were spent in the HCI calculation and the remaining 227 seconds were mainly used for integral transformation. Finally, we also show that active-space orbitals can be optimized using HCISCF to substantially speed up the convergence of the HCI energy to the Full CI limit because HCI is not invariant to unitary transformations within the active space.Comment: 14 pages, 4 figure

Electrochromic properties of a poly(dithienylfuran) derivative featuring a redox-active dithiin unit

A teraryl monomer containing a 1,4-dithiin-furan central unit has been synthesised and characterised by single crystal X-ray crystallography. The di(thienyl)furan monomer 11 was successfully polymerised electrochemically and shown to possess a lower electrochemical band gap than its terthiophene analogue (1.97 eV cf. 2.11 eV). The electrochromic properties of this polymer proved to be superior to PEDOT, with fast switching and reversible colour transformation at high colour contrast (CE = 212 cm(2) C-1 cf. 183 cm(2) C-1 for PEDOT at 95% optical switch)

Stop-and-go kinetics in amyloid fibrillation

Many human diseases are associated with protein aggregation and fibrillation. Using glucagon as a model system for protein fibrillation we show that fibrils grow in an intermittent fashion, with periods of growth followed by long pauses. Remarkably, even if the intrinsic transition rates vary considerably in each experiment, the probability of being in the growing (stopping) state is very close to 1/4 (3/4), suggesting the presence of 4 independent conformations of the fibril tip. We discuss this possibility in terms of existing structural knowledge

Chandra HRC Localization of the Low Mass X-ray Binaries X1624-490 and X1702-429: The Infrared Counterparts

We report on the precise localization of the low mass X-ray binaries X1624-490 and X1702-429 with the Chandra HRC-I. We determine the best positions to be 16:28:02.825 -49:11:54.61 (J2000) and 17:06:15.314 -43:02:08.69 (J2000) for X1624-490 and X1702-429, respectively, with the nominal Chandra positional uncertainty of 0.6". We also obtained deep IR observations of the fields of these sources in an effort to identify the IR counterparts. A single, faint (Ks=18.3 +/- 0.1) source is visible inside the Chandra error circle of X1624-490, and we propose this source as its IR counterpart. For X1702-429, a Ks=16.5 +/- 0.07 source is visible at the edge of the Chandra error circle. The brightness of both counterpart candidates is comparable to that of other low mass X-ray binary IR counterparts when corrected for extinction and distance.Comment: 5 pages, 2 figures, accepted for publication in Ap

The Impact of Poor Health Behaviors on Workforce Disability

The effects of poor health habits on mortality have been studied extensively. However, few studies have examined the impact of these health behaviors on workforce disability. In the Health and Retirement Study, a nationally representative cohort of 6044 Americans who were between the ages of 51 and 61 and who were working in 1992, we found that both baseline smoking status and a sedentary lifestyle predict workforce disability six years later. If this relationship is causal, cost-benefit analyses of health behavior intervention that neglect workforce disability may substantially underestimate the benefits of such interventions.

New Spirometry Indices for Detecting Mild Airflow Obstruction.

The diagnosis of chronic obstructive pulmonary disease (COPD) relies on demonstration of airflow obstruction. Traditional spirometric indices miss a number of subjects with respiratory symptoms or structural lung disease on imaging. We hypothesized that utilizing all data points on the expiratory spirometry curves to assess their shape will improve detection of mild airflow obstruction and structural lung disease. We analyzed spirometry data of 8307 participants enrolled in the COPDGene study, and derived metrics of airflow obstruction based on the shape on the volume-time (Parameter D), and flow-volume curves (Transition Point and Transition Distance). We tested associations of these parameters with CT measures of lung disease, respiratory morbidity, and mortality using regression analyses. There were significant correlations between FEV1/FVC with Parameter D (r = -0.83; p < 0.001), Transition Point (r = 0.69; p < 0.001), and Transition Distance (r = 0.50; p < 0.001). All metrics had significant associations with emphysema, small airway disease, dyspnea, and respiratory-quality of life (p < 0.001). The highest quartile for Parameter D was independently associated with all-cause mortality (adjusted HR 3.22,95% CI 2.42-4.27; p < 0.001) but a substantial number of participants in the highest quartile were categorized as GOLD 0 and 1 by traditional criteria (1.8% and 33.7%). Parameter D identified an additional 9.5% of participants with mild or non-recognized disease as abnormal with greater burden of structural lung disease compared with controls. The data points on the flow-volume and volume-time curves can be used to derive indices of airflow obstruction that identify additional subjects with disease who are deemed to be normal by traditional criteria

Study of transmission and reflection from a disordered lasing medium

A numerical study of the statistics of transmission ($t$) and reflection ($r$) of quasi-particles from a one-dimensional disordered lasing or amplifying medium is presented. The amplification is introduced via a uniform imaginary part in the site energies in the disordered segment of the single-band tight binding model. It is shown that $t$ is a non-self-averaging quantity. The cross-over length scale above which the amplification suppresses the transmittance is studied as a function of amplification strength. A new cross-over length scale is introduced in the regime of strong disorder and weak amplification. The stationary distribution of the backscattered reflection coefficient is shown to differ qualitatively from the earlier analytical results obtained within the random phase approximation.Comment: 5 pages RevTex (twocolumn format), 5 EPS figures, considerably modifie