Electron trapping at point defects on hydroxylated silica surfaces

The origin of electron trapping and negative charging of hydroxylated silica surfaces is predicted based on accurate quantum-mechanical calculations. The calculated electron affinities of the two dominant neutral paramagnetic defects, the nonbridging oxygen center, equivalent to Si-O-center dot, and the silicon dangling bond, equivalent to Si-center dot, demonstrate that both defects are deep electron traps and can form the corresponding negatively charged defects. We predict the structure and optical absorption energies of these diamagnetic defects

Proof of the thermodynamical stability of the E' center in SiO2

The E' center is a paradigmatic radiation-induced defect in SiO2 whose peculiar EPR and hyperfine activity has been known since over 40 years. This center has been traditionally identified with a distorted, positively-charged oxygen vacancy V_O+. However, no direct proof of the stability of this defect has ever been provided, so that its identification is still strongly incomplete. Here we prove directly that distorted V_O+ is metastable and that it satisfies the key requirements for its identification as E', such as thermal and optical response, and activation-deactivation mechanisms.Comment: RevTeX 4 pages, 2 figure

From Crystalline to Amorphous Germania Bilayer Films at the Atomic Scale: Preparation and Characterization

A new two-dimensional (2D) germanium dioxide film has been prepared. The film consists of interconnected germania tetrahedral units forming a bilayer structure, weakly coupled to the supporting Pt(111) metal-substrate. Density functional theory calculations predict a stable structure of 558-membered rings for germania films, while for silica films 6-membered rings are preferred. By varying the preparation conditions the degree of order in the germania films is tuned. Crystalline, intermediate ordered and purely amorphous film structures are resolved by analysing scanning tunnelling microscopy images

Inspiratory muscle training and its effect on indices of physiological and perceived stress during incremental walking exercise in normobaric hypoxia

This study evaluated the effects of inspiratory muscle training (IMT) on inspiratory muscle fatigue (IMF) and physiological and perceptual responses during trekking-specific exercise. An 8-week IMT program was completed by 21 males (age 32.4 ± 9.61 years, VO2peak 58.8 ± 6.75 mL/kg/min) randomised within matched pairs to either the IMT group (n = 11) or the placebo group [(P), n = 9]. Twice daily, participants completed 30 (IMT) or 60 (P) inspiratory efforts using a Powerbreathe initially set at a resistance of 50% (IMT) or used at 15% (P) of maximal inspiratory pressure (MIP) throughout. A loaded (12.5 kg) 39-minute incremental walking protocol (3–5 km/hour and 1–15% gradient) was completed in normobaric hypoxia (PIO2 = 110 mmHg, 3000 m) before and after training. MIP increased from 164 to 188 cmH2O (18%) and from 161 to 171 cmH2O (6%) in the IMT and P groups (P = 0.02). The 95% CI for IMT showed a significant improvement in MIP (5.21±43.33 cmH2O), but not for P. IMF during exercise (MIP) was*5%, showing no training effect for either IMT or P (P = 0.23). Rating of perceived exertion (RPE) was consistently reduced (*1) throughout exercise following training for IMT, but not for P (P = 0.03). The mean blood lactate concentration during exercise was significantly reduced by 0.26 and 0.15 mmol/L in IMT and P (P = 0.00), with no differences between groups (P = 0.34). Rating of dyspnoea during exercise decreased (*0.4) following IMT but increased (*0.3) following P (P = 0.01). IMT may attenuate the increased physiological and perceived exercise stress experienced during normobaric hypoxia, which may benefit moderate altitude expedition

From Crystalline to Amorphous Germania Bilayer Films at the Atomic Scale: Preparation and Characterization

A new two-dimensional (2D) germanium dioxide film has been prepared. The film consists of interconnected germania tetrahedral units forming a bilayer structure, weakly coupled to the supporting Pt(111) metal-substrate. Density functional theory calculations predict a stable structure of 558-membered rings for germania films, while for silica films 6-membered rings are preferred. By varying the preparation conditions the degree of order in the germania films is tuned. Crystalline, intermediate ordered and purely amorphous film structures are resolved by analysing scanning tunnelling microscopy images

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

Understanding the electronic structure of metal oxide semiconductors is crucial to their numerous technological applications, such as photoelectrochemical water splitting and solar cells. The needed experimental and theoretical knowledge goes beyond that of pristine bulk crystals, and must include the effects of surfaces and interfaces, as well as those due to the presence of intrinsic defects (e.g. oxygen vacancies), or dopants for band engineering. In this review, we present an account of the recent efforts in predicting and understanding the optoelectronic properties of oxides using ab initio theoretical methods. In particular, we discuss the performance of recently developed dielectric-dependent hybrid functionals, providing a comparison against the results of many-body GW calculations, including G 0 W 0 as well as more refined approaches, such as quasiparticle self-consistent GW. We summarize results in the recent literature for the band gap, the band level alignment at surfaces, and optical transition energies in defective oxides, including wide gap oxide semiconductors and transition metal oxides. Correlated transition metal oxides are also discussed. For each method, we describe successes and drawbacks, emphasizing the challenges faced by the development of improved theoretical approaches. The theoretical section is preceded by a critical overview of the main experimental techniques needed to characterize the optoelectronic properties of semiconductors, including absorption and reflection spectroscopy, photoemission, and scanning tunneling spectroscopy (STS)

semi multiplex pcr technique for screening of abundant transcripts during systematic sequencing of cdna libraries

The systematic sequencing of cDNA libraries is an efficient approach for the identification of new genes, but the presence of abundant mRNAs is often a major problem. This paper describes a very si..

Controlling the charge state of single Mo dopants in a CaO film

Recent experiments have demonstrated that tiny amounts of Mo impurities give rise to drastic changes in the adsorption characteristic of a wide-gap CaO(001) film. In this scanning tunneling microscopy (STM) and density functional theory paper, we elucidate the underlying mechanism by analyzing the energy levels of the Mo dopants as a function of their oxidation state and depth below the surface. We show that Mo2+ ions in CaO subsurface layers can be reversibly charged and discharged by inducing local band-bending effects with the STM tip. A similar charge switching is not possible for Mo species in a higher oxidation state, as their highest-occupied molecular orbitals are located well below the onset of the CaO conduction band. The easiness of charge switching in Mo2+ ions explains the remarkable chemical properties of doped CaO films, as it renders the material a strong electron donor to adsorbates bound to the oxide surface