980 resultados para Semiempirical calculations


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We present density of states and electronic transport calculations of single vacancies in carbon nanotubes. We confirm that the defect reconstructs into a pentagon and a nonagon, following the removal of a single carbon atom. This leads to the formation of a dangling bond. Finally, we demonstrate that care must be taken when calculating the density of states of impurities in one-dimensional systems in general. Traditional treatments of these systems using periodic boundary conditions leads to the formation of minigaps even in the limit of large unit cells.

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In this work, we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acrylic acid (AAc) and vinylacetic acid (VAA) on the silicon surface. Our total energy calculations support the proposed experimental process, as it indicates that the chemisorption of the molecule is as follows: The gas phase VAA (AAc) adsorbs molecularly to the electrophilic surface Si atom and then dissociates into H(2)C = CH - COO and H, bonded to the electrophilic and nucleophilic surface silicon dimer atoms, respectively. The activation energy for both processes correspond to thermal activations that are smaller than the usual growth temperature. In addition, the electronic structure, calculated vibrational modes, and theoretical scanning tunneling microscopy images are discussed, with a view to contribute to further experimental investigations.

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Elastic scattering angular distributions for (7)Be, (9)Be, and (10)Be isotopes on (12)C target were measured at laboratory energies of 18.8, 26.0, and 23.2 MeV, respectively. The analysis was performed in terms of optical model potentials using Woods-Saxon and double-folding form factors. Also, continuum discretized coupled-channels calculations were performed for (7)Be and (9)Be + (12)C systems to infer the role of breakup in the elastic scattering. For the (10)Be + (12)C system, bound states coupled-channels calculations were considered. Moreover, total reaction cross sections were deduced from the elastic scattering analysis and compared with published data on other weakly and tightly bound projectiles elastically scattered on the (12)C target, as a function of energy.

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We present the measurement of nonphotonic electron production at high transverse momentum (p(T) > 2.5 GeV/c) in p + p collisions at root s = 200 GeV using data recorded during 2005 and 2008 by the STAR experiment at the Relativistic Heavy Ion Collider (RHIC). The measured cross sections from the two runs are consistent with each other despite a large difference in photonic background levels due to different detector configurations. We compare the measured nonphotonic electron cross sections with previously published RHIC data and perturbative quantum chromodynamics calculations. Using the relative contributions of B and D mesons to nonphotonic electrons, we determine the integrated cross sections of electrons (e++e-2/2) at 3 GeV/c < p(T) < 10 GeV/c from bottom and charm meson decays to be [(d sigma((B -> e)+(B -> D -> e))/(dy(e))](ye=0) 4.0 +/- 0.5(stat) +/- 1.1(syst) nb and [(d sigma(D -> e))/(dy(e))](ye=0) = 6.2 +/- 0.7(stat) +/- 1.5(syst) nb, respectively.

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The quasi-elastic excitation function for the (17)O+(64)Zn system was measured at energies near and below the Coulomb barrier, at the backward angle theta(lab) = 161 degrees. The corresponding quasi-elastic barrier distribution was derived. The excitation function for the neutron stripping reactions was also measured, at the same angle and energies, and the experimental values of the spectroscopic factors were deduced by fitting the data. A reasonably good agreement was obtained between the experimental quasi-elastic barrier distribution with the coupled-channel calculations including a very large number of channels. Of the channels investigated, three dominated the coupling matrix: two inelastic channels, (64)Zn(2(1)(+)) and (17)O(1/(+)(2)), and one-neutron transfer channel, particularly the first one. On the other hand, a very good agreement is obtained when we use a nuclear diffuseness for the (17)O nucleus larger than the one for (16)O. We verify that quasi-elastic barrier distribution is a sensitive tool for determining nuclear matter diffuseness.

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We propose a physically transparent analytic model of astrophysical S factors as a function of a center-of-mass energy E of colliding nuclei (below and above the Coulomb barrier) for nonresonant fusion reactions. For any given reaction, the S(E) model contains four parameters [two of which approximate the barrier potential, U(r)]. They are easily interpolated along many reactions involving isotopes of the same elements; they give accurate practical expressions for S(E) with only several input parameters for many reactions. The model reproduces the suppression of S(E) at low energies (of astrophysical importance) due to the shape of the low-r wing of U(r). The model can be used to reconstruct U(r) from computed or measured S(E). For illustration, we parametrize our recent calculations of S(E) (using the Sao Paulo potential and the barrier penetration formalism) for 946 reactions involving stable and unstable isotopes of C, O, Ne, and Mg (with nine parameters for all reactions involving many isotopes of the same elements, e. g., C+O). In addition, we analyze astrophysically important (12)C+(12)C reaction, compare theoretical models with experimental data, and discuss the problem of interpolating reliably known S(E) values to low energies (E less than or similar to 2-3 MeV).

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The collision (6)He+ (120)Sn has been investigated at four energies near the Coulomb barrier. A large yield of a particles has been detected, with energies around the energy of the scattered (6)He beam. The energy and angular distributions of the a particles have been analyzed and compared with breakup and neutron transfer calculations.

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Balance functions have been measured for charged-particle pairs, identified charged-pion pairs, and identified charged-kaon pairs in Au + Au, d + Au, and p + p collisions at root s(NN) = 200 GeV at the Relativistic Heavy Ion Collider using the STAR detector. These balance functions are presented in terms of relative pseudorapidity, Delta eta, relative rapidity, Delta y, relative azimuthal angle, Delta phi, and invariant relative momentum, q(inv). For charged-particle pairs, the width of the balance function in terms of Delta eta scales smoothly with the number of participating nucleons, while HIJING and UrQMD model calculations show no dependence on centrality or system size. For charged-particle and charged-pion pairs, the balance functions widths in terms of Delta eta and Delta y are narrower in central Au + Au collisions than in peripheral collisions. The width for central collisions is consistent with thermal blast-wave models where the balancing charges are highly correlated in coordinate space at breakup. This strong correlation might be explained by either delayed hadronization or limited diffusion during the reaction. Furthermore, the narrowing trend is consistent with the lower kinetic temperatures inherent to more central collisions. In contrast, the width of the balance function for charged-kaon pairs in terms of Delta y shows little centrality dependence, which may signal a different production mechanism for kaons. The widths of the balance functions for charged pions and kaons in terms of q(inv) narrow in central collisions compared to peripheral collisions, which may be driven by the change in the kinetic temperature.

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We report on a measurement of the gamma(1S + 2S + 3S) -> e(+)e(-) cross section at midrapidity in p + p collisions at root s = 200 GeV. We find the cross section to be 114 +/- 38(stat + fit)(-24)(+23)(syst) pb. Perturbative QCD calculations at next-to-leading order in the color evaporation model are in agreement with our measurement, while calculations in the color singlet model underestimate it by 2 sigma. Our result is consistent with the trend seen in world data as a function of the center-of-mass energy of the collision and extends the availability of gamma data to RHIC energies. The dielectron continuum in the invariant-mass range near the gamma is also studied to obtain a combined yield of e(+)e(-) pairs from the sum of the Drell-Yan process and b-(b) over bar production.

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200 GeV corresponding to baryon chemical potentials (mu(B)) between 200 and 20 MeV. Our measurements of the products kappa sigma(2) and S sigma, which can be related to theoretical calculations sensitive to baryon number susceptibilities and long-range correlations, are constant as functions of collision centrality. We compare these products with results from lattice QCD and various models without a critical point and study the root s(NN) dependence of kappa sigma(2). From the measurements at the three beam energies, we find no evidence for a critical point in the QCD phase diagram for mu(B) below 200 MeV.

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We report a measurement of high-p(T) inclusive pi(0), eta, and direct photon production in p + p and d + Au collisions at root s(NN) = 200 GeV at midrapidity (0 < eta < 1). Photons from the decay pi(0) -> gamma gamma were detected in the barrel electromagnetic calorimeter of the STAR experiment at the Relativistic Heavy Ion Collider. The eta -> gamma gamma decay was also observed and constituted the first eta measurement by STAR. The first direct photon cross-section measurement by STAR is also presented; the signal was extracted statistically by subtracting the pi(0), eta, and omega(782) decay background from the inclusive photon distribution observed in the calorimeter. The analysis is described in detail, and the results are found to be in good agreement with earlier measurements and with next-to-leading-order perturbative QCD calculations.

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We present the results of an elliptic flow, v(2), analysis of Cu + Cu collisions recorded with the solenoidal tracker detector (STAR) at the BNL Relativistic Heavy Ion Collider at root s(NN) = 62.4 and 200 GeV. Elliptic flow as a function of transverse momentum, v(2)(p(T)), is reported for different collision centralities for charged hadrons h(+/-) and strangeness-ontaining hadrons K(S)(0), Lambda, Xi, and phi in the midrapidity region vertical bar eta vertical bar < 1.0. Significant reduction in systematic uncertainty of the measurement due to nonflow effects has been achieved by correlating particles at midrapidity, vertical bar eta vertical bar < 1.0, with those at forward rapidity, 2.5 < vertical bar eta vertical bar < 4.0. We also present azimuthal correlations in p + p collisions at root s = 200 GeV to help in estimating nonflow effects. To study the system-size dependence of elliptic flow, we present a detailed comparison with previously published results from Au + Au collisions at root s(NN) = 200 GeV. We observe that v(2)(p(T)) of strange hadrons has similar scaling properties as were first observed in Au + Au collisions, that is, (i) at low transverse momenta, p(T) < 2 GeV/c, v(2) scales with transverse kinetic energy, m(T) - m, and (ii) at intermediate p(T), 2 < p(T) < 4 GeV/c, it scales with the number of constituent quarks, n(q.) We have found that ideal hydrodynamic calculations fail to reproduce the centrality dependence of v(2)(p(T)) for K(S)(0) and Lambda. Eccentricity scaled v(2) values, v(2)/epsilon, are larger in more central collisions, suggesting stronger collective flow develops in more central collisions. The comparison with Au + Au collisions, which go further in density, shows that v(2)/epsilon depends on the system size, that is, the number of participants N(part). This indicates that the ideal hydrodynamic limit is not reached in Cu + Cu collisions, presumably because the assumption of thermalization is not attained.

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The elastic scattering of (6)He on (120)Sn has been measured at four energies above the Coulomb barrier using the (6)He beam produced at the RIBRAS (Radioactive Ion Beams in Brasil) facility. The elastic angular distributions have been analyzed with the optical model and three- and four-body continuum-discretized coupled-channels calculations. The total reaction cross sections have been derived and compared with other systems of similar masses.

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The elastic-scattering angular distribution for (8)Li on (12)C has been measured at E(LAB) = 23.9 MeV with (8)Li radioactive nuclear beam produced by the Radioactive Ion Beams in Brazil facility. This angular distribution was analyzed in terms of optical-model with Woods-Saxon and double-folding Sao Paulo potential. The roles of the breakup and inelastic channels were also investigated with cluster folding and deformed potentials, respectively, through coupled-channels calculations. The angular distribution for the proton-transfer (12)C((8)Li, (9)Be)(11)B reaction was also measured at the same energy. The spectroscopic factor for the <(9)Be|(8)Li + p > bound system was obtained and compared with shell-model calculations and with other experimental values. Total reaction cross sections for the present system were also extracted from the elastic-scattering analysis. A systematic of the reduced reaction cross sections obtained from the present and published data on (6,7,8)Li isotopes on (12)C was performed as a function of energy.

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A recent analysis of the (12)C + (24)Mg scattering [W. Sciani et al., Phys. Rev. C 80, 034319 (2009)] suggests the existence of a hyperdeformed band in the (36)Ar nucleus, completely in line with the predictions of alpha [W. D. M. Rae and A. C. Merchant, Phys. Lett. B279, 207 (1992)] and binary cluster calculations [J. Cseh et al., Phys. Rev. C 70, 034311 (2004)]. Here we review the structural understanding of the superdeformed and the hyperdeformed states of (36)Ar and present new results on the shape isomers as well. Special attention is paid to the clusterization of these states, which indicates the appropriate reaction channels for their formation.