Theoretical investigation of carbon defects and diffusion in α-quartz

The geometries, formation energies, and diffusion barriers of carbon point defects in silica (α-quartz) have been calculated using a charge-self-consistent density-functional based nonorthogonal tight-binding method. It is found that bonded interstitial carbon configurations have significantly lower formation energies (on the order of 5 eV) than substitutionals. The activation energy of atomic C diffusion via trapping and detrapping in interstitial positions is about 2.7 eV. Extraction of a CO molecule requires an activation energy <3.1 eV but the CO molecule can diffuse with an activation energy <0.4 eV. Retrapping in oxygen vacancies is hindered—unlike for O2—by a barrier of about 2 eV

Isolated oxygen defects in 3C- and 4H-SiC: A theoretical study

Ab initio calculations in the local-density approximation have been carried out in SiC to determine the possible configurations of the isolated oxygen impurity. Equilibrium geometry and occupation levels were calculated. Substitutional oxygen in 3C-SiC is a relatively shallow effective mass like double donor on the carbon site (O-C) and a hyperdeep double donor on the Si site (O-Si). In 4H-SiC O-C is still a double donor but with a more localized electron state. In 3C-SiC O-C is substantially more stable under any condition than O-Si or interstitial oxygen (O-i). In 4H-SiC O-C is also the most stable one except for heavy n-type doping. We propose that O-C is at the core of the electrically active oxygen-related defect family found by deep level transient spectroscopy in 4H-SiC. The consequences of the site preference of oxygen on the SiC/SiO2 interface are discussed

Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System

Supporting functional molecules on crystal facets is an established technique in nanotechnology. To preserve the original activity of ionic metallorganic agents on a supporting template, conservation of the charge and oxidation state of, the active center is indispensable. We. present a model system of a metallorganic agent that, indeed, fulfills this design criterion on a technologically relevant metal support With potential Impact on Au(III)-porphyrin-functionalized nanoparticles for an improved anticancer-drug delivery. Employing scanning tunneling microscopy and -spectroscopy in combination with photoemission spectroscopy,we clarify at the single-molecule level the underlying mechanisms of this exceptional adsorption mode. It is based on the balance between a high-energy oxidation state and an electrostatic screening-response of the surface (image charge). Modeling with first principles methods reveals submolecular details of the metal-ligand bonding interaction and completes the study by providing an Illustrative electrostatic.. model relevant for ionic metalorganic agent molecules, in general

First measurement of R(Xτ/ℓ)R(X_{\tau/\ell}) as an inclusive test of the b→cτνb \to c \tau \nu anomaly

We measure the tau-to-light-lepton ratio of inclusive $B$-meson branching fractions $R(X_{\tau/\ell}) \equiv \mathcal{B}(B\to X \tau \nu)/\mathcal{B}(B \to X \ell \nu)$, where $\ell$ indicates an electron or muon, and thereby test the universality of charged-current weak interactions. We select events that have one fully reconstructed $B$ meson and a charged lepton candidate from $189~\mathrm{fb}^{-1}$ of electron-positron collision data collected with the Belle II detector. We find $R(X_{\tau/\ell}) = 0.228 \pm 0.016~(\mathrm{stat}) \pm 0.036~(\mathrm{syst})$, in agreement with standard-model expectations. This is the first direct measurement of $R(X_{\tau/\ell})$

Observation of B→D(∗)K−KS0{B\to D^{(*)} K^- K^{0}_S} decays using the 2019-2022 Belle II data sample

We present a measurement of the branching fractions of four $B^{0,-}\to D^{(*)+,0} K^- K^{0}_S$ decay modes. The measurement is based on data from SuperKEKB electron-positron collisions at the $\Upsilon(4S)$ resonance collected with the Belle II detector and corresponding to an integrated luminosity of ${362~\text{fb}^{-1}}$. The event yields are extracted from fits to the distributions of the difference between expected and observed $B$ meson energy to separate signal and background, and are efficiency-corrected as a function of the invariant mass of the $K^-K_S^0$ system. We find the branching fractions to be: $$\text{B}(B^-\to D^0K^-K_S^0)=(1.89\pm 0.16\pm 0.10)\times 10^{-4},$$ $$\text{B}(\overline B{}^0\to D^+K^-K_S^0)=(0.85\pm 0.11\pm 0.05)\times 10^{-4},$$ $$\text{B}(B^-\to D^{*0}K^-K_S^0)=(1.57\pm 0.27\pm 0.12)\times 10^{-4},$$ $$\text{B}(\overline B{}^0\to D^{*+}K^-K_S^0)=(0.96\pm 0.18\pm 0.06)\times 10^{-4},$$ where the first uncertainty is statistical and the second systematic. These results include the first observation of $\overline B{}^0\to D^+K^-K_S^0$, $B^-\to D^{*0}K^-K_S^0$, and $\overline B{}^0\to D^{*+}K^-K_S^0$ decays and a significant improvement in the precision of $\text{B}(B^-\to D^0K^-K_S^0)$ compared to previous measurements

Reconstruction of B→ρℓνℓB \to \rho \ell \nu_\ell decays identified using hadronic decays of the recoil BB meson in 2019 -- 2021 Belle II data

We present results on the semileptonic decays $B^0 \to \rho^- \ell^+ \nu_\ell$ and $B^+ \to \rho^0 \ell^+ \nu_\ell$ in a sample corresponding to 189.9/fb of Belle II data at the SuperKEKB $e^- e^+$ collider. Signal decays are identified using full reconstruction of the recoil $B$ meson in hadronic final states. We determine the total branching fractions via fits to the distributions of the square of the "missing" mass in the event and the dipion mass in the signal candidate and find ${\mathcal{B}(B^0\to\rho^-\ell^+ \nu_\ell) = (4.12 \pm 0.64(\mathrm{stat}) \pm 1.16(\mathrm{syst})) \times 10^{-4}}$ and ${\mathcal{B}({B^+\to\rho^0\ell^+\nu_\ell}) = (1.77 \pm 0.23 (\mathrm{stat}) \pm 0.36 (\mathrm{syst})) \times 10^{-4}}$ where the dominant systematic uncertainty comes from modeling the nonresonant $B\to (\pi\pi)\ell^+\nu_\ell$ contribution

Measurement of the branching fraction for the decay B→K∗(892)ℓ+ℓ−B \to K^{\ast}(892)\ell^+\ell^- at Belle II

We report a measurement of the branching fraction of $B \to K^{\ast}(892)\ell^+\ell^-$ decays, where $\ell^+\ell^- = \mu^+\mu^-$ or $e^+e^-$, using electron-positron collisions recorded at an energy at or near the $\Upsilon(4S)$ mass and corresponding to an integrated luminosity of $189$ fb$^{-1}$. The data was collected during 2019--2021 by the Belle II experiment at the SuperKEKB $e^{+}e^{-}$ asymmetric-energy collider. We reconstruct $K^{\ast}(892)$ candidates in the $K^+\pi^-$, $K_{S}^{0}\pi^+$, and $K^+\pi^0$ final states. The signal yields with statistical uncertainties are $22\pm 6$, $18 \pm 6$, and $38 \pm 9$ for the decays $B \to K^{\ast}(892)\mu^+\mu^-$, $B \to K^{\ast}(892)e^+e^-$, and $B \to K^{\ast}(892)\ell^+\ell^-$, respectively. We measure the branching fractions of these decays for the entire range of the dilepton mass, excluding the very low mass region to suppress the $B \to K^{\ast}(892)\gamma(\to e^+e^-)$ background and regions compatible with decays of charmonium resonances, to be \begin{equation} {\cal B}(B \to K^{\ast}(892)\mu^+\mu^-) = (1.19 \pm 0.31 ^{+0.08}_{-0.07}) \times 10^{-6}, {\cal B}(B \to K^{\ast}(892)e^+e^-) = (1.42 \pm 0.48 \pm 0.09)\times 10^{-6}, {\cal B}(B \to K^{\ast}(892)\ell^+\ell^-) = (1.25 \pm 0.30 ^{+0.08}_{-0.07}) \times 10^{-6}, \end{equation} where the first and second uncertainties are statistical and systematic, respectively. These results, limited by sample size, are the first measurements of $B \to K^{\ast}(892)\ell^+\ell^-$ branching fractions from the Belle II experiment

Angular analysis of B+→ρ+ρ0B^+ \to \rho^+\rho^0 decays reconstructed in 2019, 2020, and 2021 Belle II data

We report on a Belle II measurement of the branching fraction ($\mathcal{B}$), longitudinal polarization fraction ($f_L$), and CP asymmetry ($\mathcal{A}_{CP}$) of $B^+\to \rho^+\rho^0$ decays. We reconstruct $B^+\to \rho^+(\to \pi^+\pi^0(\to \gamma\gamma))\rho^0(\to \pi^+\pi^-)$ decays in a sample of SuperKEKB electron-positron collisions collected by the Belle II experiment in 2019, 2020, and 2021 at the $\Upsilon$(4S) resonance and corresponding to 190 fb$^{-1}$ of integrated luminosity. We fit the distributions of the difference between expected and observed $B$ candidate energy, continuum-suppression discriminant, dipion masses, and decay angles of the selected samples, to determine a signal yield of $345 \pm 31$ events. The signal yields are corrected for efficiencies determined from simulation and control data samples to obtain $\mathcal{B}(B^+ \to \rho^+\rho^0) = [23.2^{+\ 2.2}_{-\ 2.1} (\rm stat) \pm 2.7 (\rm syst)]\times 10^{-6}$,$f_L = 0.943 ^{+\ 0.035}_{-\ 0.033} (\rm stat)\pm 0.027(\rm syst)$, and$\mathcal{A}_{CP}=-0.069 \pm 0.068(\rm stat) \pm 0.060 (\rm syst)$. The results agree with previous measurements. This is the first measurement of$\mathcal{A}_{CP}$in$B^+\to \rho^+\rho^0$ decays reported by Belle II

Determination of ∣Vub∣|V_{ub}| from untagged B0→π−ℓ+νℓB^0\to\pi^- \ell^+ \nu_{\ell} decays using 2019-2021 Belle II data

We present an analysis of the charmless semileptonic decay $B^0\to\pi^- \ell^+ \nu_{\ell}$, where $\ell = e, \mu$, from 198.0 million pairs of $B\bar{B}$ mesons recorded by the Belle II detector at the SuperKEKB electron-positron collider. The decay is reconstructed without identifying the partner $B$ meson. The partial branching fractions are measured independently for $B^0\to\pi^- e^+ \nu_{e}$ and $B^0\to\pi^- \mu^+ \nu_{\mu}$ as functions of $q^{2}$ (momentum transfer squared), using 3896 $B^0\to\pi^- e^+ \nu_{e}$ and 5466 $B^0\to\pi^- \mu^+ \nu_{\mu}$ decays. The total branching fraction is found to be $(1.426 \pm 0.056 \pm 0.125) \times 10^{-4}$ for $B^0\to\pi^- \ell^+ \nu_{\ell}$ decays, where the uncertainties are statistical and systematic, respectively. By fitting the measured partial branching fractions as functions of $q^{2}$, together with constraints on the nonperturbative hadronic contribution from lattice QCD calculations, the magnitude of the Cabibbo-Kobayashi-Maskawa matrix element $V_{ub}$, $(3.55 \pm 0.12 \pm 0.13 \pm 0.17) \times 10^{-3}$, is extracted. Here, the first uncertainty is statistical, the second is systematic and the third is theoretical

Measurement of the branching fractions and CPCP asymmetries of B+→π+π0B^+ \rightarrow \pi^+ \pi^0 and B+→K+π0B^+ \rightarrow K^+ \pi^0 decays in 2019-2021 Belle II data

We determine the branching fractions ${\mathcal{B}}$ and $CP$ asymmetries ${\mathcal{A}_{{\it CP}}}$ of the decays $B^+ \rightarrow \pi^+ \pi^0$ and $B^+ \rightarrow K^+ \pi^0$. The results are based on a data set containing 198 million bottom-antibottom meson pairs corresponding to an integrated luminosity of $190\;\text{fb}^{-1}$ recorded by the Belle II detector in energy-asymmetric electron-positron collisions at the $\Upsilon (4S)$ resonance. We measure ${\mathcal{B}(B^+ \rightarrow \pi^+ \pi^0) = (6.12 \pm 0.53 \pm 0.53)\times 10^{-6}}$, ${\mathcal{B}(B^+ \rightarrow K^+ \pi^0) = (14.30 \pm 0.69 \pm 0.79)\times 10^{-6}}$, ${\mathcal{A}_{{\it CP}}(B^+ \rightarrow \pi^+ \pi^0) = -0.085 \pm 0.085 \pm 0.019}$, and ${\mathcal{A}_{{\it CP}}(B^+ \rightarrow K^+ \pi^0) = 0.014 \pm 0.047 \pm 0.010}$, where the first uncertainties are statistical and the second are systematic. These results improve a previous Belle II measurement and agree with the world averages