Einfluß von Gitterverzerrungen auf Anregungsenergien und Hyperfeinparameter paramagnetischer Defekte

Uwe GerstmannPaderborn, Univ., Diss., 200

Phosphorus donors in highly strained silicon

The hyperfine interaction of phosphorus donors in fully strained Si thin films grown on virtual Si$_{1-x}$Ge$_x$ substrates with $x\leq 0.3$ is determined via electrically detected magnetic resonance. For highly strained epilayers, hyperfine interactions as low as 0.8 mT are observed, significantly below the limit predicted by valley repopulation. Within a Green's function approach, density functional theory (DFT) shows that the additional reduction is caused by the volume increase of the unit cell and a local relaxation of the Si ligands of the P donor.Comment: 12 pages, 3 figure

A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide

The attachment of homoleptic Ru bis-terpy complexes on graphene oxide significantly improved the photocatalytic activity of the complexes. These straightforward complexes were applied as photocatalysts in a Heck reaction. Due to covalent functionalization on graphene oxide, which functions as an electron reservoir, excellent yields were obtained. DFT investigations of the charge redistribution revealed efficient hole transfer from the excited Ru unit towards the graphene oxide

Internal dose assessment of 210Po using biokinetic modeling and urinary excretion measurement

The mysterious death of Mr. Alexander Litvinenko who was most possibly poisoned by Polonium-210 (210Po) in November 2006 in London attracted the attention of the public to the kinetics, dosimetry and the risk of this high radiotoxic isotope in the human body. In the present paper, the urinary excretion of seven persons who were possibly exposed to traces of 210Po was monitored. The values measured in the GSF Radioanalytical Laboratory are in the range of natural background concentration. To assess the effective dose received by those persons, the time-dependence of the organ equivalent dose and the effective dose after acute ingestion and inhalation of 210Po were calculated using the biokinetic model for polonium (Po) recommended by the International Commission on Radiological Protection (ICRP) and the one recently published by Leggett and Eckerman (L&E). The daily urinary excretion to effective dose conversion factors for ingestion and inhalation were evaluated based on the ICRP and L&E models for members of the public. The ingestion (inhalation) effective dose per unit intake integrated over one day is 1.7 × 10−8 (1.4 × 10−7) Sv Bq−1, 2.0 × 10−7 (9.6 × 10−7) Sv Bq−1 over 10 days, 5.2 × 10−7 (2.0 × 10−6) Sv Bq−1 over 30 days and 1.0 × 10−6 (3.0 × 10−6) Sv Bq−1 over 100 days. The daily urinary excretions after acute ingestion (inhalation) of 1 Bq of 210Po are 1.1 × 10−3 (1.0 × 10−4) on day 1, 2.0 × 10−3 (1.9 × 10−4) on day 10, 1.3 × 10−3 (1.7 × 10−4) on day 30 and 3.6 × 10−4 (8.3 × 10−5) Bq d−1 on day 100, respectively. The resulting committed effective doses range from 2.1 × 10−3 to 1.7 × 10−2 mSv by an assumption of ingestion and from 5.5 × 10−2 to 4.5 × 10−1 mSv by inhalation. For the case of Mr. Litvinenko, the mean organ absorbed dose as a function of time was calculated using both the above stated models. The red bone marrow, the kidneys and the liver were considered as the critical organs. Assuming a value of lethal absorbed dose of 5 Gy to the bone marrow, 6 Gy to the kidneys and 8 Gy to the liver, the amount of 210Po which Mr. Litvinenko might have ingested is therefore estimated to range from 27 to 1,408 MBq, i.e 0.2–8.5 μg, depending on the modality of intake and on different assumptions about blood absorption

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte