Quantum mechanical (QM) calculations have the advantage of attaining high-level accuracy, however QM calculations become computationally inefficient as the size of the system grows. Solving complex molecular problems on large systems and ensembles by using quantum mechanics still poses a challenge in terms of the computational cost. Methods that are based on classical mechanics are an inexpensive alternative, but they lack accuracy. A good trade off between accuracy and efficiency is achieved by combining QM methods with molecular mechanics (MM) methods to use the robustness of the QM methods in terms of accuracy and the MM methods to minimize the computational cost. Two types of QM combined with MM (QM/MM) methods are the main focus of the present dissertation: the application and development of QM/MM methods for solvation studies and reactions on the Si(100) surface. The solvation studies were performed using a discreet solvation model that is largely based on first principles called the effective fragment potential method (EFP). The main idea of combining the EFP method with quantum mechanics is to accurately treat the solute-solvent and solvent-solvent interactions, such as electrostatic, polarization, dispersion and charge transfer, that are important in correctly calculating solvent effects on systems of interest. A …

This thesis reports on two searches for the production of squarks and gluinos, supersymmetric partners of the Standard Model (SM) quarks and gluons, using the CDF detector at the Tevatron √s = 1.96 TeV p$\bar{p}$ collider. An inclusive search for squarks and gluinos pair production is performed in events with large E_T and multiple jets in the final state, based on 2 fb^-1 of CDF Run II data. The analysis is performed within the framework of minimal supergravity (mSUGRA) and assumes R-parity conservation where sparticles are produced in pairs. The expected signal is characterized by the production of multiple jets of hadrons from the cascade decays of squarks and gluinos and large missing transverse energy E_T from the lightest supersymmetric particles (LSP). The measurements are in good agreement with SM predictions for backgrounds. The results are translated into 95% confidence level (CL) upper limits on production cross sections and squark and gluino masses in a given mSUGRA scenario. An upper limit on the production cross section is placed in the range between 1 pb and 0.1 pb, depending on the gluino and squark masses considered. The result of the search is negative for gluino and squark masses up to 392 …

Oxide compounds containing the transition metal vanadium (V) have attracted a lot of attention in the field of condensed matter physics owing to their exhibition of interesting properties including metal-insulator transitons, structural transitions, ferromagnetic and an- tiferromagnetic orderings, and heavy fermion behavior. Binary vanadium oxides VnO_2n-1 where 2 ≤ n ≤ 9 have triclinic structures and exhibit metal-insulator and antiferromagnetic transitions.[1–6] The only exception is V₇O₁₃ which remains metallic down to 4 K.[7] The ternary vanadium oxide LiV₂O₄ has the normal spinel structure, is metallic, does not un- dergo magnetic ordering and exhibits heavy fermion behavior below 10 K.[8] CaV₂O₄ has an orthorhombic structure[9, 10] with the vanadium spins forming zigzag chains and has been suggested to be a model system to study the gapless chiral phase.[11, 12] These provide great motivation for further investigation of some known vanadium compounds as well as to ex- plore new vanadium compounds in search of new physics. This thesis consists, in part, of experimental studies involving sample preparation and magnetic, transport, thermal, and x- ray measurements on some strongly correlated eletron systems containing the transition metal vanadium. The compounds studied are LiV₂O₄, YV₄O₈, and YbV₄O₈. The recent discovery of superconductivity in RFeAsO_1-xF_x (R …

In summary, there are two major research works presented in this dissertation. The first research project (Chapter 4) is spectrally narrowed edge emission from Organic Light Emitting Diodes. The second project (Chapter 5) is about transient electroluminescent dynamics in OLEDs. Chapter 1 is a general introduction of OLEDs. Chapter 2 is a general introduction of organic semiconductor lasers. Chapter 3 is a description of the thermal evaporation method for OLED fabrication. The detail of the first project was presented in Chapter 4. Extremely narrowed spectrum was observed from the edge of OLED devices. A threshold thickness exists, above which the spectrum is narrow, and below which the spectrum is broad. The FWHM of spectrum depends on the material of the organic thin films, the thickness of the organic layers, and length of the OLED device. A superlinear relationship between the output intensity of the edge emission and the length of the device was observed, which is probably due to the misalignment of the device edge and the optical fiber detector. The original motivation of this research is for organic semiconductor laser that hasn't been realized due to the extremely high photon absorption in OLED devices. Although we didn't succeed in …

The search for the production of the Standard Model Z boson in association with a W boson is motivated and discussed. This is performed using 4.3 fb^-1 of Tevatron Run II data collected with the CDF detector in √s = 1.96 TeV proton anti-proton collisions. This is a signature-based analysis where the W boson decays semileptonically into a high-P_T electron or muon plus a neutrino, and where the Z boson decays into two b quark jets (b-jets). We increase the signal-to-background ratio by identifying the b-quarks in the jets with a new neural network-based algorithm. Another neural network then uses kinematic information to distinguish WZ to further increase the signal-to-background ratio. Since our sensitivity is still not enough to achieve an observation, we set a 95% Confidence Level upper limit on the product of the WZ production cross section and its branching fraction to the decay products specified above, and express it as a ratio to the theoretical Standard Model prediction. The resulting limit is 3.9 x SM (3.9 x SM expected).

The standard model of particle physics provides a detailed description of a universe in which all matter is composed of a small number of fundamental particles, which interact through the exchange of force - carrying gauge bosons (the photon, W ^±, Z and gluons). The organization of the matter and energy in this universe is determined by the effects of three forces; the strong, weak, and electromagnetic. The weak and electromagnetic forces are the low energy manifestations of a single electro-weak force, while the strong force binds quarks into protons and neutrons. The standard model does not include gravity, as the effect of this force on fundamental particles is negligible. Four decades of experimental tests, spanning energies from a few electron-volts (eV) up to nearly two TeV, confirm that the universe described by the standard model is a reasonable approximation of our world. For example, experiments have confirmed the existence of the top quark, the W^± and the Z bosons, as predicted by the standard model. The latest experimental averages for the masses of the top quark, W^± and Z are respectively 173.1 ± 0.6(stat.) ± 1.1(syst.), 80.399 ± 0.023 and 91.1876 ± 0.0021 GeV/c². The SM is a gauge …

The thesis is divided into two parts. In the first part a global optimization method is developed for the interface and surface structures optimization. Two prototype systems are chosen to be studied. One is Si[001] symmetric tilted grain boundaries and the other is Ag/Au induced Si(111) surface. It is found that Genetic Algorithm is very efficient in finding lowest energy structures in both cases. Not only existing structures in the experiments can be reproduced, but also many new structures can be predicted using Genetic Algorithm. Thus it is shown that Genetic Algorithm is a extremely powerful tool for the material structures predictions. The second part of the thesis is devoted to the explanation of an experimental observation of thermal radiation from three-dimensional tungsten photonic crystal structures. The experimental results seems astounding and confusing, yet the theoretical models in the paper revealed the physics insight behind the phenomena and can well reproduced the experimental results.

This dissertation describes a measurement of the forward-backward asymmetry(A_FB) in p$\bar{p}$ → Z/γ* → ee events using 5.0 fb^-1 data collected by the D0 detector at the Fermilab Tevatron. The AFB is measured as a function of the invariant mass of the electron-positron pair. Along with obtaining normalized differential cross section 1/σ x dσ/dM and Z to light quark couplings, we measured the Standard Model(SM) fundamental parameter, the effective weak mixing angle sin² θ$lept\atop{eff}$, with an unprecedented precise in light quark sector, namely the single D0 measurement has surpassed the LEP combination of four experiment results of inclusive hadronic charge asymmetry.

The cross-section times branching ratio of the Higgs boson decaying to τ⁺τ^- final state in the Standard Model (SM) is too small to play any role in the SM Higgs boson searches. This, however, is different in the Minimal Supersymmetric Standard Model (MSSM), which predicts two Higgs doublets leading to five Higgs bosons: a pair of charged Higgs boson (H^±); two neutral CP-even Higgs bosons (h,H) and a CP-odd Higgs boson (A). A search for the production of neutral Higgs bosons decaying into τ⁺τ^- final states in p{bar p} collisions at a centre-of-mass energy of √s = 1.96 TeV is presented in this thesis. One of the two τ leptons is required to decay into a muon while the other decays hadronically. The integrated luminosity is L = 1.0-5.36 fb ^-1, collected by the D0 experiment at the Fermilab Tevatron Collider from 2002 to 2009 in the Run II.

Ultrafast angle-resolved two photon photoemission was used to study the dynamics and interfacial band structure of ultrathin films adsorbed onto Ag(111). Studies focused on the image potential state (IPS) in each system as a probe for measuring changes in electronic behavior in differing environments. The energetics and dynamics of the IPS at the toluene/Ag(111) interface are strongly dependent upon coverage. For a single monolayer, the first IPS is bound by 0.81 eV below the vacuum level and has a lifetime of 50 femtoseconds (fs). Further adsorption of toluene creates islands of toluene with an exposed wetting layer underneath. The IPS is then split into two peaks, one corresponding to the islands and one corresponding to the monolayer. The wetting layer IPS shows the same dynamics as the monolayer, while the lifetime of the islands increases exponentially with increasing thickness. Furthermore, the island IPS transitions from delocalized to localized within 500 fs, and electrons with larger parallel momenta decay much faster. Attempts were made using a stochastic model to extract the rates of localization and intraband cooling at differing momenta. In sexithiophene (6T) and dihexyl-sexithiophene (DH6T), the IPS was used as a probe to see if the nuclear motion of spectating …

An inductively coupled plasma-mass spectrometer (ICP-MS) is an elemental analytical instrument capable of determining nearly all elements in the periodic table at limits of detection in the parts per quadrillion and with a linear analytical range over 8-10 orders of magnitude. Three concentric quartz tubes make up the plasma torch. Argon gas is spiraled through the outer tube and generates the plasma powered by a looped load coil operating at 27.1 or 40.6 MHz. The argon flow of the middle channel is used to keep the plasma above the innermost tube through which solid or aqueous sample is carried in a third argon stream. A sample is progressively desolvated, atomized and ionized. The torch is operated at atmospheric pressure. To reach the reduced pressures of mass spectrometers, ions are extracted through a series of two, approximately one millimeter wide, circular apertures set in water cooled metal cones. The space between the cones is evacuated to approximately one torr. The space behind the second cone is pumped down to, or near to, the pressure needed for the mass spectrometer (MS). The first cone, called the sampler, is placed directly in the plasma plume and its position is adjusted to the point …

The top quark has been discovered by CDF and D0 experiments in 1995 at the proton-antiproton collider Tevatron. The amount of data recorded by both experiments makes it possible to accurately study the properties of this quark: its mass is now known to better than 1% accuracy. This thesis describes the measurement of the top pair cross section in the electron muon channel with 4, 3 fb^-1 recorded data between 2006 and 2009 by the D0 experiment. Since the final state included a muon, improvements of some aspects of its identification have been performed : a study of the contamination of the cosmic muons and a study of the quality of the muon tracks. The cross section measurement is in good agreement with the theoretical calculations and the other experimental measurements. This measurement has been used to extract a value for the top quark mass. This method allows for the extraction of a better defined top mass than direct measurements as it depends less on Monte Carlo simulations. The uncertainty on this extracted mass, dominated by the experimental one, is however larger than for direct measurements. In order to decrease this uncertainty, the ratio of the Z boson and …

Understanding the universe, its birth and its future is one of the biggest motivations in physics. In order to understand the cosmos, the fundamental particles forming the universe, the components our matter is built of need to be known and understood. Over time physicists have built a theory which describes the physics of the known fundamental particles very well: the Standard Model (SM) of particle physics. The SM describes the particles, their interactions and phenomena with high precision. So far no proven deviations from the SM have been found, though recently evidence for possible physics beyond the SM has been observed. The SM is not describing the mass of the elementary particles however and even with the addition of the Higgs mechanism giving mass to the particles, we have no full theory for all four fundamental forces. We know the model needs to be extended or replaced by another one, as gravitation is not included in the SM. Having a theory which describes all fundamental particles found so far and all but one fundamental interaction is a great success. However, all this describes about 4% of the universe we live in. 23% is dark matter and 73% is dark energy. …

Early measurements of a large forward-background asymmetry at the CDF and D0 experiments at Fermilab have generated much recent interest, but were hampered by large uncertainties. We present here a new measurement of the parton level forward-backward asymmetry of pair-produced top quarks, using a high-statistics sample with much improved precision. We study the rapidity, y_top, of the top quark production angle with respect to the incoming parton momentum in both the lab and t$\bar{t}$ rest frames. We find the parton-level forward-backward asymmetries to be A_fb^p$\bar{t}$ = 0.150 ± 0.050^stat ± 0.024^syst A_fb^t$\bar{t}$ = 0.158 ± 0.072{sup stat} ± 0.024^syst. These results should be compared with the small p$\bar{p}$ frame charge asymmetry expected in QCD at NLO, A_fb = 0.050 ± 0.015. Additionally, we introduce a measurement of the A_fb rapidity dependence dA_fb/d(Δy). We find this to be A_fb^p$\bar{t}$(|Δy| < 1.0) = 0.026 ± 0.104^stat ± 0.012 ^syst A_fb^p$\bar{t}$(|Δy| > 1.0) = 0.611 ± 0.210^stat ± 0.246^syst which we compare with model predictions 0.039 ± 0.006 and 0.123 ± 0.018 for the inner and outer rapidities, respectively.

In this thesis a direct search for the Standard Model Higgs boson production in association with a W boson at the CDF detector in the Tevatron is presented. This search contributes predominantly in the region of low mass Higgs region, when the mass of Higgs boson is less than about 135 GeV. The search is performed in a final state where the Higgs boson decays into two b quarks, and the W boson decays leptonically, to a charged lepton (it can be an electron or a muon) and a neutrino. This work is organized as follows. Chapter 2 gives an overview of the Standard Model theory of particle physics and presents the SM Higgs boson search results at LEP, and the Tevatron colliders, as well as the prospects for the SM Higgs boson searches at the LHC. The dataset used in this analysis corresponds to 4.8 fb^-1 of integrated luminosity of p$\bar{p}$ collisions at a center of mass energy of 1.96 TeV. That is the luminosity acquired between the beginning of the CDF Run II experiment, February 2002, and May 2009. The relevant aspects, for this analysis, of the Tevatron accelerator and the CDF detector are shown in Chapter 3. …

Gamma ray detectors are important in national security applications, medicine, and astronomy. Semiconductor materials with high density and atomic number, such as Cadmium Telluride (CdTe), offer a small device footprint, but their performance is limited by noise at room temperature; however, improved device design can decrease detector noise by reducing leakage current. This thesis characterizes and models two unique Schottky devices: one with an argon ion sputter etch before Schottky contact deposition and one without. Analysis of current versus voltage characteristics shows that thermionic emission alone does not describe these devices. This analysis points to reverse bias generation current or leakage through an inhomogeneous barrier. Modeling the devices in reverse bias with thermionic field emission and a leaky Schottky barrier yields good agreement with measurements. Also numerical modeling with a finite-element physics-based simulator suggests that reverse bias current is a combination of thermionic emission and generation. This thesis proposes further experiments to determine the correct model for reverse bias conduction. Understanding conduction mechanisms in these devices will help develop more reproducible contacts, reduce leakage current, and ultimately improve detector performance.

This thesis describes a search for singly produced top quarks via an electroweak vertex in head-on proton-antiproton collisions at a center of mass energy of √s = 1.96 TeV. The analysis uses a total of 2.3 fb^-1 of data collected with the D0 detector at Fermilab, corresponding to two different run periods of the Tevatron collider. Two channels contribute to single top quark production at the Tevatron, the s-channel and the t-channel. In the s-channel, a virtual W boson is produced from the aniquilation of a quark and an antiquark and a top and a bottom quarks are produced from the W decay. The top quark decays almost exclusively into a W boson and a bottom quark. Final states are considered in which the W boson decays leptonically into an electron or a muon plus a neutrino. Thus, at the detector level, the final state characterizing the s-channel contains one lepton, missing energy accounting for the neutrino, and two jets from the two bottom quarks. In the t-channel, the final state has an additional jet coming from a light quark. Clearly, a precise reconstruction of the events requires a precise measurement of the energy of the jets. A multivariate technique, …

The development of Superconducting QUantum Interference Device (SQUID)-based magnetometer for two applications, in vivo prepolarized, ultra-low field MRI of humans and dispersive readout of SQUIDs for micro- and nano-scale magnetometery, are the focus of this thesis.

Melanie Waltman's dissertation to be presented on March 24, 2010.

The MINOS experiment is a long-baseline neutrino oscillation experiment which sends a high intensity muon neutrino beam through two functionally identical detectors, a Near detector at the Fermi National Accelerator Laboratory in Illinois, 1km from the beam source, and a Far detector, 734km away, in the Soudan Mine in Minnesota. MINOS may be able to measure the neutrino mixing angle parameter sin{sup 2} 2{theta}{sub 13} for the first time. Detector granularity, however, makes it very hard to distinguish any {nu}{sub e} appearance signal events characteristic of a non-zero value of {theta}{sub 13} from background neutral current (NC) and short-track {nu}{sub {mu}} charged current (CC) events. Also, uncertainties in the hadronic shower modeling in the kinematic region characteristic of this analysis are relatively large. A new data-driven background decomposition method designed to address those issues is developed and its results presented. By removing the long muon tracks from {nu}{sub {mu}}-CC events, the Muon Removed Charge Current (MRCC) method creates independent pseudo-NC samples that can be used to correct the MINOS Monte Carlo to agree with the high-statistics Near detector data and to decompose the latter into components so as to predict the expected Far detector background. The MRCC method also provides …

This dissertation describes an alternative method of measuring the W boson mass in D0 experiment. Instead of extracting M{sub W} from the fitting of W {yields} e{nu} fast Monte Carlo simulations to W {yields} e{nu} data as in the standard method, we make the direct fit of transverse mass between W {yields} e{nu} data and Z {yields} ee data. One of the two electrons from Z boson is treated as a neutrino in the calculation of transverse mass. In ratio method, the best fitted scale factor corresponds to the ratio of W and Z boson mass (M{sub W}/M{sub Z}). Given the precisely measured Z boson mass, W mass is directly fitted from W {yields} e{nu} and Z {yields} ee data. This dissertation demonstrates that ratio method is a plausible method of measuring the W boson mass. With the 1 fb{sup -1} D0 Run IIa dataset, ratio method gives M{sub W} = 80435 {+-} 43(stat) {+-} 26(sys) MeV.

High Pressure Scanning Tunneling Microscopy (HP-STM) and Ambient Pressure X-ray Photoelectron Spectroscopy were used to study the structural properties and catalytic behavior of noble metal surfaces at high pressure. HP-STM was used to study the structural rearrangement of the top most atomic surface layer of the metal surfaces in response to changes in gas pressure and reactive conditions. AP-XPS was applied to single crystal and nanoparticle systems to monitor changes in the chemical composition of the surface layer in response to changing gas conditions. STM studies on the Pt(100) crystal face showed the lifting of the Pt(100)-hex surface reconstruction in the presence of CO, H₂, and Benzene. The gas adsorption and subsequent charge transfer relieves the surface strain caused by the low coordination number of the (100) surface atoms allowing the formation of a (1 x 1) surface structure commensurate with the bulk terminated crystal structure. The surface phase change causes a transformation of the surface layer from hexagonal packing geometry to a four-fold symmetric surface which is rich in atomic defects. Lifting the hex reconstruction at room temperature resulted in a surface structure decorated with 2-3 nm Pt adatom islands with a high density of step edge sites. Annealing …

There is now substantial evidence that the proper description of neutrino involves two representations related by the 3 x 3 PMNS matrix characterized by either distinct mass or flavor. The parameters of this mixing matrix, three angles and a phase, as well as the mass differences between the three mass eigenstates must be determined experimentally. The Main Injector Neutrino Oscillation Search experiment is designed to study the flavor composition of a beam of muon neutrinos as it travels between the Near Detector at Fermi National Accelerator Laboratory at 1 km from the target, and the Far Detector in the Soudan iron mine in Minnesota at 735 km from the target. From the comparison of reconstructed neutrino energy spectra at the near and far location, precise measurements of neutrino oscillation parameters from muon neutrino disappearance and electron neutrino appearance are expected. It is very important to know the neutrino flux coming from the source in order to achieve the main goal of the MINOS experiment: precise measurements of the atmospheric mass splitting |Δm₂₃²|, sin² θ₂₃. The goal of my thesis is to accurately predict the neutrino flux for the MINOS experiment and measure the neutrino mixing angle and atmospheric mass splitting.

The motivation of this dissertation was to advance the study of Yb-based heavy fermion (HF) compounds especially ones related to quantum phase transitions. One of the topics of this work was the investigation of the interaction between the Kondo and crystalline electric field (CEF) energy scales in Yb-based HF systems by means of thermoelectric power (TEP) measurements. In these systems, the Kondo interaction and CEF excitations generally give rise to large anomalies such as maxima in ρ(T) and as minima in S(T). The TEP data were use to determine the evolution of Kondo and CEF energy scales upon varying transition metals for YbT₂Zn₂₀ (T = Fe, Ru, Os, Ir, Rh, and Co) compounds and applying magnetic fields for YbAgGe and YbPtBi. For YbT₂Zn₂₀ and YbPtBi, the Kondo and CEF energy scales could not be well separated in S(T), presumably because of small CEF level splittings. A similar effect was observed for the magnetic contribution to the resistivity. For YbAgGe, S(T) has been successfully applied to determine the Kondo and CEF energy scales due to the clear separation between the ground state and thermally excited CEF states. The Kondo temperature, T_K, inferred from the local maximum in S(T), remains finite as …