Simple one-dimensional quantum-mechanical model for a particle attached to a surface

We present a simple one-dimensional quantum-mechanical model for a particle attached to a surface. We solve the Schr\"odinger equation in terms of Weber functions and discuss the behavior of the eigenvalues and eigenfunctions. We derive the virial theorem and other exact relationships as well as the asymptotic behaviour of the eigenvalues. We calculate the zero-point energy for model parameters corresponding to H adsorbed on Pd(100) and also outline the application of the Rayleigh-Ritz variational method

Electronic and Magnetic Properties of Endohedrally Doped Fullerene Mn@C60: A Total Energy Study

We perform total energy calculations on a manganese atom encapsulated inside a C60 cage using density functional theory with the generalized gradient approximation through three optimization schemes and along four paths inside the cage. We find that when Mn is located in the central region, its electronic and magnetic properties are not exactly the same as those of a free Mn atom due to weak coupling between Mn and the cage. As Mn is shifted toward to the edge, the total energy and spin start to change significantly when Mn is situated about one-third of the way between the cage center and edge, and the total energy reaches a local minimum. Finally the interaction between Mn and the cage turns repulsive as Mn approaches the edge. We also find that, along the lowest energy path, there exist three consecutive local energy minima and each of these has a different spin M. The ground state has the lowest M=3, Mn is located about 1.6 Å away from the cage center, and the binding energy is 0.08 eV. We attribute the decrease in total energy and spin to Mn and C hybridization

Strain induced half-metal to semiconductor transition in GdN

We have investigated the electronic structure and magnetic properties of GdN as a function of unit cell volume. Based on the first-principles calculations of GdN, we observe that there is a transformation in conduction properties associated with the volume increase: first from halfmetallic to semi-metallic, then ultimately to semiconducting. We show that applying stress can alter the carrier concentration as well as mobility of the holes and electrons in the majority spin channel. In addition, we found that the exchange parameters depend strongly on lattice constant, thus the Curie temperature of this system can be enhanced by applying stress or doping impurities.Comment: 9 pages, 3 figure

Spectra of Discrete Schr\"odinger Operators with Primitive Invertible Substitution Potentials

We study the spectral properties of discrete Schr\"odinger operators with potentials given by primitive invertible substitution sequences (or by Sturmian sequences whose rotation angle has an eventually periodic continued fraction expansion, a strictly larger class than primitive invertible substitution sequences). It is known that operators from this family have spectra which are Cantor sets of zero Lebesgue measure. We show that the Hausdorff dimension of this set tends to $1$ as coupling constant $\lambda$ tends to $0$. Moreover, we also show that at small coupling constant, all gaps allowed by the gap labeling theorem are open and furthermore open linearly with respect to $\lambda$. Additionally, we show that, in the small coupling regime, the density of states measure for an operator in this family is exact dimensional. The dimension of the density of states measure is strictly smaller than the Hausdorff dimension of the spectrum and tends to $1$ as $\lambda$ tends to $0$

Adjusting the melting point of a model system via Gibbs-Duhem integration: application to a model of Aluminum

Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages (e.g., elastic constants (at T=0 K), static lattice energies and liquid structure). For such potentials, agreement with experiment for the non-mechanical properties, such as the melting point, is not guaranteed and such values can deviate significantly from experiment. We present a method for re-parameterizing any model interaction potential of a real material to adjust its melting temperature to a value that is closer to its experimental melting temperature. This is done without significantly affecting the mechanical properties for which the potential was modeled. This method is an application of Gibbs-Duhem integration [D. Kofke, Mol. Phys.78, 1331 (1993)]. As a test we apply the method to an embedded atom model of aluminum [J. Mei and J.W. Davenport, Phys. Rev. B 46, 21 (1992)] for which the melting temperature for the thermodynamic limit is 826.4 +/- 1.3K - somewhat below the experimental value of 933K. After re-parameterization, the melting temperature of the modified potential is found to be 931.5K +/- 1.5K.Comment: 9 pages, 5 figures, 4 table

Co-targeting of DNA, RNA, and protein molecules provides optimal outcomes for treating osteosarcoma and pulmonary metastasis in spontaneous and experimental metastasis mouse models.

Metastasis is a major cause of mortality for cancer patients and remains as the greatest challenge in cancer therapy. Driven by multiple factors, metastasis may not be controlled by the inhibition of single target. This study was aimed at assessing the hypothesis that drugs could be rationally combined to co-target critical DNA, RNA and protein molecules to achieve "saturation attack" against metastasis. Independent actions of the model drugs DNA-intercalating doxorubicin, RNA-interfering miR-34a and protein-inhibiting sorafenib on DNA replication, RNA translation and protein kinase signaling in highly metastatic, human osteosarcoma 143B cells were demonstrated by the increase of γH2A.X foci formation, reduction of c-MET expression and inhibition of Erk1/2 phosphorylation, respectively, and optimal effects were found for triple-drug combination. Consequently, triple-drug treatment showed a strong synergism in suppressing 143B cell proliferation and the greatest effects in reducing cell invasion. Compared to single- and dual-drug treatment, triple-drug therapy suppressed pulmonary metastases and orthotopic osteosarcoma progression to significantly greater degrees in orthotopic osteosarcoma xenograft/spontaneous metastases mouse models, while none showed significant toxicity. In addition, triple-drug therapy improved the overall survival to the greatest extent in experimental metastases mouse models. These findings demonstrate co-targeting of DNA, RNA and protein molecules as a novel therapeutic strategy for the treatment of metastasis