Electronic and Structural Properties of C36_{36} Molecule

The extended SSH model and Bogoliubov-de Gennes(BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C$_{36}$. We focus the problem on the molecule's unusual $D_{6h}$ symmetry. The electronic part of the Hamiltonian without Coulomb interaction is solved analytically. We find that the gap between HOMO and LUMO is small due to the long distance hopping between the 2nd and 5th layers. The charge densities of HOMO and LUMO are mainly distributed in the two layers, that causes a large splitting between the spin triplet and singlet excitons. The differences of bond lengths, angles and charge densities among the molecule and polarons are discussed.Comment: 15 pages, 4 figures, 4 Table

E⊗eE\otimes e Jahn-Teller Effect in C703−C_{70}^{3-} Systems

The electron-phonon interaction in $C_{70}$ anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn-Teller effect in $C_{70}^{3-}$ system, due to an extra electron being doped to the double degenerate $E_{1}^{''}$ state. As a result of this effect, the original $D_{5h}$ symmetry of the ground state becomes unstable, which causes distortion of the lattice configuration. The only symmetry maintained in the final state of the relaxation is the $x-y$ plane reflection symmetry. We further find that besides the Jahn-Teller active $A_{1}^{'}, A_{2}^{'}, E_{2}^{'}$ modes, the non-Jahn-Teller active $E_{1}^{'}$ vibrations also contribute to the relaxation process, which come from the nonlinear effect and are two or three orders smaller than those of the Jahn-Teller active modes. We suggest that the $C_{70}^{3-}$ molecule is a promising Berry Phase candidate in this effective $E \otimes e$ Jahn-Teller system.Comment: 14 pages, to appear in Mod. Phys. Lett. B (1997

Expression of p130cas, E-cadherin and β-catenin and their correlation with clinicopathological parameters in non-small cell lung cancer: p130cas over-expression predicts poor prognosis

p130cas (p130 Crk-associated substrate) is a scaffolding protein and plays an important role in regulating focal adhesion and driving cell migration. Also, the destruction of E-cadherin/β-catenin adhesive complex is one of the changes that characterizes the invasive phenotype of tumors. The aim of this study is to evaluate the role of p130cas, E-cadherin, and β-catenin expression in patients with non-small cell lung cancer (NSCLC). We examined the expression of p130cas, E-cadherin, and β-catenin in 105 lung cancer tissues and paired adjacent normal lung tissues using immunohistochemistry. The overexpression of p130cas was observed in 61.9% (65/105) of lung cancer samples. The overexpression of p130cas was correlated with abnormal expression of E-cadherin and β-catenin (P=0.002 and P=0.006, respectively). Chi-square test showed that the overexpression of p130cas correlated positively with lymph node metastasis and high TNM stage. The Log-Rank test revealed that the mean survival time of patients with p130cas overexpression (36.31 ± 5.66 months) was markedly shorter than those with p130cas normal expression (60.57 ± 6.95 months). Multivariable analysis indicated p130cas overexpression (P<0.001) as an independent significant prognostic factor for NSCLC patients’ survival. These results indicate that p130cas may impact a variety of clinicopathological features of NSCLC and may y influence the prognosis of lung cancer patients

3D non-rigid registration using color:Color Coherent Point Drift

Research into object deformations using computer vision techniques has been under intense study in recent years. A widely used technique is 3D non-rigid registration to estimate the transformation between two instances of a deforming structure. Despite many previous developments on this topic, it remains a challenging problem. In this paper we propose a novel approach to non-rigid registration combining two data spaces in order to robustly calculate the correspondences and transformation between two data sets. In particular, we use point color as well as 3D location as these are the common outputs of RGB-D cameras. We have propose the Color Coherent Point Drift (CCPD) algorithm (an extension of the CPD method [1]). Evaluation is performed using synthetic and real data. The synthetic data includes easy shapes that allow evaluation of the effect of noise, outliers and missing data. Moreover, an evaluation of realistic figures obtained using Blensor is carried out. Real data acquired using a general purpose Primesense Carmine sensor is used to validate the CCPD for real shapes. For all tests, the proposed method is compared to the original CPD showing better results in registration accuracy in most cases.Comment: Published in Computer Vision and Image Understandin

Quantum fluctuations of D5dD_{5d} polarons on C60C_{60} molecules

The dynamic Jahn-Teller splitting of the six equivalent $D_{5d}$ polarons due to quantum fluctuations is studied in the framework of the Bogoliubov-de Gennes formalism. The tunneling induced level splittings are determined to be $^2 T_{1u} \bigoplus ^2 T_{2u}$ and $^1 A_g \bigoplus ^1 H_g$ for $C_{60}^{1-}$ and $C_{60}^{2-}$, respectively, which should give rise to observable effects in experiments.Comment: REVTEX 3.0, 13 pages, to be published in Phys. Rev.

Coil Formation in Multishell Carbon Nanotubes: Competition between Curvature Elasticity and Interlayer Adhesion

To study the shape formation process of carbon nanotubes, a string equation describing the possible existing shapes of the axis-curve of multishell carbon tubes (MCTs) is obtained in the continuum limit by minimizing the shape energy, that is the difference between the MCT energy and the energy of the carbonaceous mesophase (CM). It is shown that there exists a threshold relation of the outmost and inmost radii, that gives a parameter regime in which a straight MCT will be bent or twisted. Among the deformed shapes, the regular coiled MCTs are shown being one of the solutions of the string equation. In particular,the optimal ratio of pitch $p$ and radius $r_0$ for such a coil is found to be equal to $2\pi$, which is in good agreement with recent observation of coil formation in MCTs by Zhang et al.Comment: RevTeX, no figure, 12 pages, to appear in Phys. Rev. Let

High efficiency synthesis of HKUST-1 under mild conditions with high BET surface area and CO2 uptake capacity

This study focuses on the development of a hydrothermal method for the rapid synthesis of good quality copper benzene-1,3,5-tricarboxylate (referred to as HKUST-1) with high yield under mild preparation conditions to address the issues associated with reported methods. Different synthesis conditions and activation methods were studied to understand their influence on the properties of HKUST-1. It was found that mixing the precursors at 50 °C for 3 h followed by activation via methanol refluxing led to the formation of a product with the highest BET specific surface area of 1615 m2/g and a high yield of 84.1%. The XRD and SEM data illustrated that the product was highly crystalline. The sample was also tested on its capacity in CO2 adsorption. The results showed strong correlation between surface area of the sample and its CO2 uptake at 1 bar and 27 °C. The HKUST-1 prepared in this study demonstrated a high CO2 uptake capacity of 4.2 mmol/g. It is therefore concluded that this novel and efficient method can be used in the rapid preparation of HKUST-1 with high surface area and CO2 uptake capacity

Ruthenium Metal–Organic Frameworks with Different Defect Types: Influence on Porosity, Sorption, and Catalytic Properties

By employing the mixed-component, solid-solution approach, various functionalized ditopic isophthalate (ip) defect-generating linkers denoted 5-X-ipH(2), where X = OH (1), H (2), NH2 (3), Br (4), were introduced into the mixed-valent ruthenium analogue of [Cu-3(btc)(2)](n) (HKUST-1, btc = benzene-1,3,5-tricarboxylate) to yield Ru-DEMOFs (defect-engineered metal-organic frameworks) of the general empirical formula [Ru-3(btc)(2-x)(5-X-ip)(x)Y-y](n). Framework incorporation of 5-X-ip was confirmed by powder XRD, FTIR spectroscopy, ultrahigh-vacuum IR spectroscopy, thermogravimetric analysis, H-1 NMR spectroscopy, N-2 sorption, and X-ray absorption near edge structure. Interestingly, Ru-DEMOF 1c with 32% framework incorporation of 5-OH-ip shows the highest BET surface area (approximate to 1300 m(2) g(-1), N-2 adsorption, 77 K) among all materials (including the parent framework [Ru-3(btc)(2)Y-y](n)). The characterization data are consistent with two kinds of structural defects induced by framework incorporation of 5-X-ip: modified paddlewheel nodes featuring reduced ruthenium sites (Ru delta+, 0 Plus at Ruhr-University Bochum for the support of her PhD project and funding of an internship at UC Berkeley at the group of Prof. Jeffrey. R. Long and collaboration with D.J.X. and M.I.G. including Douglas Reed for the collection of CO isotherms (298 K). W.Z. also thanks Dr. Raghavender Medishetty for the fruitful discussions. P.G. acknowledges the support of the EU innovative Training Network "DEFect NETwork materials science and engineering" (DEFNET). The authors further thank the team at DELTA synchrotron facility at the TU Dortmund for the support with the X-ray absorption spectroscopy experiments performed at beam lines BL8 and the PXRD data collection at beam lines BL9.Zhang, W.; Kauer, M.; Halbherr, O.; Epp, K.; Guo, P.; Gonzalez, MI.; Xiao, DJ.... (2016). Ruthenium Metal–Organic Frameworks with Different Defect Types: Influence on Porosity, Sorption, and Catalytic Properties. Chemistry - A European Journal. 22(40):14297-14307. https://doi.org/10.1002/chem.2016026411429714307224