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arXiv2014

Determination of electron-hole correlation length in CdSe quantum dots using explicitly correlated two-particle cumulant

The electron-hole correlation length serves as an intrinsic length scale for analyzing excitonic interactions in semiconductor nanoparticles. In this work, the derivation of electron-hole correlation length using the two-particle reduced density is presented. The correlation length was obtained by first calculating the electron-hole cumulant from the pair density,and then transforming the cumulant into intracular coordinates, and finally then imposing exact sum-rule conditions on the radial integral of the cumulant. The excitonic wave function for the calculation was obtained variationally using the electron-hole explicitly correlated Hartree-Fock method. As a consequence, both the pair density and the cumulant were explicit functions of the electron-hole separation distance. The use of explicitly correlated wave function and the integral sum-rule condition are the two key features of this derivation. The method was applied to a series of CdSe quantum dots with diameters 1-20 nm and the effect of dot size on the correlation length was analyzed.

physics.atm-clus↗
arXiv2014

Phenomenological Potential Wells for C60 Shell

A spatial distribution of electric charges forming a square potential well has been studied. It is shown that this potential is created by two spherical double charge layers, which is in contradiction with a real molecular structure of C60 cage. A C60 shell potential has been calculated in the assumption that it is formed by the averaged charge density of a neutral atom. It is shown that the phenomenological potentials simulating the C60 shell potential should be selected from a family of potentials with a none-flat bottom. Two possible types of C60 model potentials have been considered and their parameters have been calculated.

physics.atom-ph↗
arXiv2014

Energy levels, radiative rates, and lifetimes for transitions in W LVIII

Energy levels and radiative rates are reported for transitions in Cl-like W LVIII. Configuration interaction (CI) has been included among 44 configurations (generating 4978 levels) over a wide energy range up to 363 Ryd, and the general-purpose relativistic atomic structure package ({\sc grasp}) adopted for the calculations. Since no other results of comparable complexity are available, calculations have also been performed with the flexible atomic code ({\sc fac}), which help in assessing the accuracy of our results. Energies are listed for the lowest 400 levels (with energies up to $\sim$ 98 Ryd), which mainly belong to the 3s$^2$3p$^5$, 3s3p$^6$, 3s$^2$3p$^4$3d, 3s$^2$3p$^3$3d$^2$, 3s3p$^4$3d$^2$, 3s$^2$3p$^2$3d$^3$, and 3p$^6$3d configurations, and radiative rates are provided for four types of transitions, i.e. E1, E2, M1, and M2. Our energy levels are assessed to be accurate to better than 0.5%, whereas radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions.

physics.atm-clus↗
arXiv2014

General static polarizability in spherical neutral metal clusters and fullerenes within Thomas-Fermi theory

We study the static linear response in spherical Thomas-Fermi systems deriving a simple diferen- tial equation for general multipolar moments and associated polarizabilities. We test the equation on sodium clusters between 20 and 100 atoms and on fullerenes between C60 and C240 and propose it for general Thomas-Fermi systems. Our simple method provides results which deviates from experimental data with less then 15%.

physics.atm-clus↗
arXiv2014

From the "Brazuca" ball to Octahedral Fullerenes: Their Construction and Classification

A simple cut-and-patch method is presented for the construction and classification for fullerenes belonging to the octahedral point groups, $O$ or $O_h$. In order to satisfy the symmetry requirement of the octahedral group, suitable numbers of four- and eight-member rings, in addition to the hexagons and pentagons, have to be introduced. An index consisting of four integers is introduced to specify an octahedral fullerenes. However, to specify an octahedral fullerene uniquely, we also found certain symmetry rules for these indices. Based on the transformation properties under the symmetry operations that an octahedral fullerene belongs to, we can identify four structural types of octahedral fullerenes.

physics.atm-clus↗
arXiv2015

Maximal Atom-Photon Entanglement in a Double-Lambda Quantum System

The atom-photon entanglement of dressed atom and its spontaneous emission in a Double-Lambda closed-loop atomic system is studied in multi-photon resonance condition. It is shown that, even in the absence of quantum interference due to the spontaneous emission, the von Neumann entropy is phase-sensitive and it can be controlled by either intensity or relative phase of the applied fields. It is demonstrated that, for the special case of Rabi frequency of the applied fields the system is maximally entangled. Moreover, the open-loop configuration is considered and it is shown that the degree of entanglement measure (DEM) can be controlled by intensity of the applied fields. Furthermore, in electromagnetically induced transparency condition, the system is disentangled. Such a system can be used for quantum information processing via entanglement using optical switching.

physics.atm-clus↗
arXiv2014

Enhanced dissociation of H2+ into highly excited states via laser-induced sequential resonant excitation

We study the dissociation of H$_2$$^+$ in uv laser pulses by solving the non-Born-Oppenheimer time-dependent Schrödinger equation as a function of the photon energy $ω$ of the pulse. Significant enhancements of the dissociation into highly excited electronic states are observed at critical $ω$. This is found to be attributed to a sequential resonant excitation mechanism where the population is firstly transferred to the first excited state by absorbing one photon and sequentially to higher states by absorbing another one or more photons at the same internuclear distance. We have substantiated the underlying dynamics by separately calculating the nuclear kinetic energy spectra for individual dissociation pathways through different electronic states.

physics.atm-clus↗
arXiv2014

Global empirical potentials from purely rotational measurements

The recent advent of chirped-pulse FTMW technology has created a plethora of pure rotational spectra for molecules for which no vibrational information is known. The growing number of such spectra demands a way to build empirical potential energy surfaces for molecules, without relying on any vibrational measurements. Using ZnO as an example, we demonstrate a powerful technique for efficiently accomplishing this. We first measure eight new ultra-high precision ($\pm2$ kHz) pure rotational transitions in the $X$-state of ZnO. Combining them with previous high-precision ($\pm50$ kHz) pure rotational measurements of different transitions in the same system, we have data that spans the bottom 10\% of the well. Despite not using any vibrational information, our empirical potentials are able to determine the size of the vibrational spacings and bond lengths, with precisions that are more than three and two orders of magnitude greater, respectively, than the most precise empirical values previously known, and the most accurate \emph{ab initio} calculations in today's reach. By calculating the $C_{6},$ $C_{8},$ and $C_{10}$ long-range constants and using them to anchor the top of the well, our potential is \emph{globally} in excellent agreement with \emph{ab initio} calculations, without the need for vibrational spectra and without the need for \emph{any} data in the top 90\% of the well.

physics.chem-ph↗
arXiv2014

Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedure

The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. {\bf 2008}, 5909 (2008)) offers a powerful method for defining atoms in a molecule. However, the real-space algorithm is known to converge very slowly, if at all. Here we present a robust, basis-space algorithm of the ISA method and demonstrate its applicability on a variety of systems. We show that this algorithm exhibits rapid convergence (taking around 10--80 iterations) with the number of iterations needed being unrelated to the system size or basis set used. Further, we show that the multipole moments calculated using this basis-space ISA method are as good as, or better than those obtained from Stone's distributed multipole analysis (J. Chem. Theory Comput. {\bf 1}, 1128 (2005) ), exhibiting better convergence properties and resulting in better behaved penetration energies. This can have significant consequences in the development of intermolecular interaction models.

cond-mat.mtrl-sci↗
arXiv2014

Study of High Temperature Thermal Behavior of Alkyl and Perfluoroalkylsilane Molecules Self-Assembled on Titanium Oxide Nanoparticles

We have studied high temperature thermal behavior of 1H, 1H, 2H, 2H-Perfluorooctyl-trichlorosilane (FOTS) and Octyltrichlorosilane (OTS) molecules self assembled on titanium dioxide (TiO2) nanoparticles using advanced microscopy and spectroscopy technique such as Scanning Electron Microscope (SEM), Dynamic Light Scattering (DLS), X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FTIR). FOTS SAM and OTS SAM coated TiO2 nanoparticles were heated to different temperature range from room temperature (RT) to 550oC. We characterized nano-microstructure and size distribution of FOTS SAM and OTS SAM coated TiO2 nanoparticles, which were heat-treated to different peak temperatures, using SEM and DLS techniques. The thermal stability and degradation of FOTS SAM and OTS SAM coated TiO2 were carried out using FTIR spectroscopy. We found that FOTS SAM on TiO2 is very stable up to 450oC and OTS on TiO2 is stable up to 250oC. Peak frequency, peak intensity and full width half maxima (FWHM) of symmetric and asymmetric CF2 and CH2 confirms our observation. In this study, we successfully synergized the surface and temperature sensitive characteristics of FOTS/OTS SAM and TiO2 nanoparticles in order to use them for highly demanding surface and temperature sensitive nanotechnology applications

cond-mat.mtrl-sci↗
arXiv2014

Design and Development of Surface Modified p and n Type Silicon Sensor for Nitrogen Gas Flow Measurement

We report a gas flow driven voltage generation of Octyltrichlorosilane (OTS) molecules self assembled on silicon wafers (Si wafers). OTS Self assembled Monolayer (SAM) has been coated on both p-type and n-type doped silicon wafers (p-Si and n-Si wafers) using dip coating method. We have measured the flow induced voltage generation on OTS SAM coated Si wafers/ Uncoated Si wafers at modest gas flow velocities of subsonic regime (Mach number < 0.2) using national instruments NI-PXI-1044 Workstation. The gas flow driven voltage generation is mainly due to the interplay mechanisms of Bernoulli principle and Seebeck effect. The surface morphology of OTS SAM coated p-Si and n-Si wafers were characterized by SEM analysis. In this study, our results shows that OTS SAM coated p-Si and n-Si wafers shows better sensitivity towards nitrogen gas flow when compared with the uncoated Si wafers. OTS SAM also exhibits high thermal stability and hydrophobicity.

physics.ins-det↗
arXiv2014

Water hexamer: Self-consistent phonons versus reversible scaling versus replica exchange molecular dynamics

Classical free energies for the cage and prism isomers of water hexamer computed by the self- consistent phonons (SCP) method and reversible scaling (RS) method are presented for several flexible water potentials. Both methods have been augmented with a rotational correction for improved accuracy when working with clusters. Comparison of the SCP results with the RS results suggests a fairly broad temperature range over which the SCP approximation can be expected to give accurate results for systems of water clusters, and complements a previously reported assessment of SCP. Discrepancies between the SCP and RS results presented here, and recently published replica exchange molecular dynamics (REMD) results bring into question the convergence of the REMD and accompanying replica exchange path integral molecular dynamics results. In addition to the ever-present specter of unconverged results, several possible sources for the discrepancy are explored based on inherent characteristics of the methods used.

physics.atm-clus↗
arXiv2014

Humblonium: Classical Atoms and the Earnshaw Plasma

It is shown that electrostatic and diamagnetic forces can combine to give long lasting metastable bound dimers of macro and mesoscopically sized objects for a physically attainable material regime. This can be a large enough effect to support itself in a trap against Earth's gravity and they can stable at very high temperatures. For a more restricted material parameter set, we investigate the possibility of stable many particle collections that lose their identity as bound pairs and create a kind of plasma. These would constitute a kind of transitional state between fluids and granular materials but, unlike usual approaches, the fluid is a gas rather than a liquid.

physics.atm-clus↗
arXiv2014

A mini review on the chemistry and catalysis of the water gas shift reaction

Water gas shift (WGS) reaction is a chemical reaction in which carbon monoxide reacts with water vapor to form carbon dioxide and hydrogen. It is an important reaction industrially used in conjunction with steam reforming of hydrocarbons for the production of high purity hydrogen. Grenoble et al examined the roles of both active metals and metal oxide support on the kinetics of the WGS reaction. They found out that the turn over numbers of various Al2O3 supported transition metals decreased in the trend of Cu, Re, Co, Ru, Ni, Pt, Os, Au, Fe, Pd, Rh, and Ir, which corresponds nicely to the observed volcano shaped correlation between catalytic activities and respective CO adsorption heat. This is a strong indication that CO gets activated on the metal surface during the reaction and different metals have different activation energies. The authors also observed that the turn over number of Pt/Al2O3 was one order of magnitude higher than that of Pt/SiO2, indicating a strong support effect, which the authors ascribed to the activation of H2O.

physics.chem-ph↗
arXiv2014

Anomalous quantum and isotope effects in water clusters: Physical phenomenon, model artifact, or bad approximation?

Free energy differences $ΔF:=F-F_{\text{prism}}$ are computed for several isomers of water hexamer relative to the "prism" isomer using the self-consistent phonons method. %$ΔF:=F-F({prism})$ We consider the isotope effect defined by the quantity $δF_{D_2O}:=ΔF_{\rm D_2O}-ΔF_{\rm H_2O}$, and the quantum effect, $δF_{\hbar=0}:=ΔF_{\hbar=0}-ΔF_{\rm H_2O}$, and evaluate them using different flexible water models. While both $δF_{D_2O}$ and $δF_{\hbar=0}$ are found to be rather small for all of the potentials, they are especially small for two of the empirical models, q-TIP4P/F and TTM3-F, compared to q-SPC/Fw and the two {\it abinitio}-based models, WHBB and HBB2-pol. This qualitative difference in the properties of different water models cannot be explained by one being "more accurate" than the other. We speculate as to whether the observed anomalies are caused by the special properties of water systems, or are an artifact of either the potential energy surface form/parametrization or the numerical approximation used.

physics.atm-clus↗
arXiv2014

Calculation of ground state energy of harmonically confined two dipolar fermions

We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a function of strength of interaction between two fermions by employing variational method with Hylleraas-like explicitly correlated wave function. Furthermore, we perform calculations of ground state energy within Hartree-Fock approximation and the magnitude of correlation energy is estimated by subtracting these results from the corresponding wave function based results. We also carry out calculations of ground state energies within the realm of density functional theory by using recently reported expressions for exchange and correlation energies under local density approximation. By comparing correlated wave function based results with those obtained using density functional theory approach we examine the role of fermion-fermion correlation and assess the accuracy of local density approximation based expression for the correlation energy functional.

physics.atm-clus↗