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Germanium-vacancy (GeV) centers are now studied extensively due to perspectives of their applications in quantum information processing, nanometrology and nanoscale magnetic resonance imaging. One of the important requirements for these applications is a detailed understanding of the hyperfine interactions in such systems. Quantum chemistry simulation of the negatively charged GeV− color center in diamond is the primary goal of this paper in which we present preliminary results of computer simulation of the bulk H-terminated cluster C 6 9 [GeV−]H 8 4 , as well as of the surface cluster C 6 4 [GeV−]H 6 8 _(100)_H 1 1 having one dangling bond at (1 0 0) surface using the DFT/PW91/RI/def2-SVP level of theory. [ABSTRACT FROM AUTHOR]

One of the most promising platforms to implement quantum technologies are coupled electron-nuclear spins in solids in which electrons can play a role of "fast" qubits, while nuclear spins can store quantum information for a very long time due to their exceptionally high isolation from the environment. The well-known representative of such systems is the "nitrogen-vacancy" (NV) center in diamond coupled by a hyperfine interaction to its intrinsic 1 4 N/ 1 5 N nuclear spin or to 1 3 C nuclear spins presenting in the diamond lattice. More recently, other paramagnetic color centers in diamond have been identified exhibiting even better characteristics in comparison to the NV center. Essential prerequisite for a high-fidelity spin manipulation in these systems with tailored control pulse sequences is a complete knowledge of hyperfine interactions. Development of this understanding for one of the new color centers in diamond, viz., neutral "silicon-vacancy" (SiV0) color center, is a primary goal of this paper, in which we are presenting preliminary results of computer simulation of spatial and hyperfine characteristics of SiV0 center in H-terminated clusters C 8 4 [SiV0]H 7 8 and C 1 2 8 [SiV0]H 9 8 . [ABSTRACT FROM AUTHOR]

Individual electron–nuclear spin systems in solids are promising platforms for implementation of second-generation quantum technologies. The recognized leader among such systems is the negatively charged nitrogen–vacancy color center (NV center) in diamond with hyperfine coupling to nuclear spins of carbon-13 (13C), which are widely used as a quantum memory in emerging quantum technologies because of their weak interaction with the environment. Recently, pairs of 13C–13C nuclei (dimers) in diamond with NV centers have been proposed and actively studied for this purpose because they have extremely long coherence times (minutes at room temperature) in the singlet state. The eigenstates of the spin Hamiltonian of the NV–13C–13C system were found and used to calculate the probabilities of EPR transitions between nuclear-spin sublevels of NV-center states with electron spin projections mS = 0 and mS = –1. The obtained expressions form the basis for choosing the optimal parameters of microwave and radiofrequency pulses transforming a particular dimer into the singlet state. An example of such a prediction for a specific NV–13C–13C spin system using data for the spatial positions of the 13C spins and the internal spin–spin couplings obtained earlier by quantum chemistry methods is presented. [ABSTRACT FROM AUTHOR]

The correlations between the fallout density and ratio of radionuclides in different regions of Belarus after the accident at the Chernobyl NPP are investigated using data obtained by means of gamma-spectrometric measurements performed on soil in May-July 1986. It is shown that the isotopes of cesium and/or ruthenium are most suitable for reconstructing the activity of I in the fallout. Charts showing the isolines of the activity ratios I/Cs and Cs/Cs in the fallout are constructed. The geometric averages obtained for the log-normal distribution of the ratios Cs/Cs and I/Cs in terms of May 10, 1986 equal 0.47 and 5.4, respectively. The distribution of the activity ratio I/Cs in the fallout and the correlation coefficients show that on the whole there is no consistent interrelation between the fallout indices of these radionuclides over the territory. [ABSTRACT FROM AUTHOR]

Measurements of the beta-activity of milk, serving as the main source of information on the radioactive contamination of the environment by the iodine isotope 131I, carried out on a DP-100 radiometer in the early post-Chernobyl period (1986) in Belarus, have been mathematically simulated. The results obtained allow the conclusion that the indicated measurements should be analyzed again with consideration for all of the nuclides present in milk. [ABSTRACT FROM AUTHOR]

Quantum chemical modeling using the Hartree–Fock theory level HF-3c/MINIS/MINIS11 (d)(Cl)/def2-SV(P) ECP(Pt) considering intermolecular interaction within the ORCA 5.03 software package was employed to study the electronic structure and binding energy of cisplatin, quinine, and fullerenol adducts and their three-component systems. Analysis of the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals for the initial components and the molecular ensembles formed by them indicated the probable stability of their combinations. The synergistic effects were examined and the prospects for using the three-component cisplatin–quinine–fullerenol C60(OH)24 system in cancer chemotherapy were discussed. [ABSTRACT FROM AUTHOR]

Using the Monte Carlo method, the authors have modeled the burnup of fissionable material of the radiator of an ionization chamber in a neutron flux. A study has been made of the change in the sensitivity of the ionization chamber with time because of the burnup of fissionable material of the radiator for low- and high-intensity neutron fluxes having different energies. [ABSTRACT FROM AUTHOR]

One of the most promising platforms to implement quantum technologies are coupled electron-nuclear spins in diamond in which the electrons of paramagnetic color centers play a role of "fast" qubits, while nuclear spins of nearby 13C atoms can store quantum information for a very long time due to their exceptionally high isolation from the environment. Essential prerequisite for a high-fidelity spin manipulation in these systems with tailored control pulse sequences is a complete knowledge of hyperfine interactions. Development of this understanding for the negatively charged "silicon-vacancy" (SiV–) and neutral (SiV0) color center, is a primary goal of this article, where we are presenting shortly our recent results of computer simulation of spatial and hyperfine characteristics of these SiV centers in H-terminated cluster C128[SiV]H98 along with their comparison with available experimental data. [ABSTRACT FROM AUTHOR]

The "germanium-vacancy" (GeV) center in diamond can be used as Temperature Sensors. The idea of GeV-based thermometry is based on optical measurements of the spectral shift of the zero-phonon line and its spectral width as a function of temperature changes. At the same time optical characteristics of GeV center which is located near-surface could be modified by formation of defect states in the band gap based on surface impurities and dangling bonds. The electronic structure of the GeV center determines its optical properties. The goal of this study was to investigate comparatively the geometric characteristics and electronic structure of the GeV center in the volume and near-surface (100) of nanodiamond in cluster approximation. It was shown for the first time that formation of isolated dangling bond on the (100) diamond surface leads to formation of unoccupied state in the band gap in vicinity of 1 eV, which is located on the distance of 1.9 eV of conduction band edge. This state in the band gap may influence optical properties of GeV in diamond. [ABSTRACT FROM AUTHOR]

We predict the characteristics of hyperfine interactions (hfi) for a number of electron-nuclear spin systems NV-13C in diamonds grown by seeding approach from the specific isotopic aza-adamantane or methyl-aza-adamantane molecules differing in 13C position in the precursor as well as in the orientation of the NV center in the post-obtained diamond. For the purpose we have used the spatial and hfi data simulated previously for the cluster C510[NV]–H252. The data obtained can be used to identify (and correlate with the precursor used) the specific NV-13C spin system by measuring the hfi-induced splitting in optically detected magnetic resonance spectra being characteristic for the NV-13C system. [ABSTRACT FROM AUTHOR]

Abstract: Using a combination of the density functional theory and tight-binding calculations, we study electronic and optical properties of asymmetric chevron-type graphene nanoribbons recently synthesized with atomic precision. We demonstrate that the low-energy optical selection rules in such infinite chiral ribbons are more reminiscent of those for zigzag rather than for armchair ribbons. It is also shown that, starting from about 25 nm long ribbons, the low-energy absorption and therefore the selection rules of infinitely long ribbons are well reproduced in the finite cluster approach. Hence, ribbons longer than 25 nm (about 28 unit cells) can be treated as infinitely long ones. [ABSTRACT FROM AUTHOR]

DFT simulations of the electron and spin structure of fullerenol derivatives C(OH)·2Fe(CHCOOH) and C(OH)·2Ni(CHCOOH) have shown that these compounds form stable complexes with intermolecular hydrogen bonds. Calculated exchange coupling constants for the last complexes indicate that they can possess ferromagnetic properties. If this is true, then compounds will have a great potential for medical application as drug delivers under the control of external magnetic field. [ABSTRACT FROM AUTHOR]

The effect of the surface of diamond on atomic, electronic, and spin properties of diamond nanocrystals containing single nitrogen-vacancy defects ([NV]− centers) is studied. The surface was modeled with clusters C33H30[NV]−, C66H72[NV]−, which were constructed based on bulk clusters C33H36[NV]− and C69H84[NV]−, respectively. In all cases, clusters in the triplet state S = 1 are considered with the cluster charge being −1. The geometric structure of clusters is optimized using the principle of minimization of the total energy of the system; then, the electronic and spin characteristics of clusters are calculated by the density functional theory. The isotropic and anisotropic hyperfine interaction constants of the electron spin of the NV center with the nuclear spin of the nitrogen atom and 13C atoms located at different sites in the cluster are calculated. It is found that, in contrast to bulk clusters with [NV]-centers in which the spin density is mainly localized at the three carbon atoms that are the nearest neighbors of the vacancy of the center, upon arrangement of the NV center in the immediate proximity to the surface, the spin density is redistributed such that it is mainly localized at the three carbon atoms that are the nearest neighbors of the nitrogen atom of the center and at C atoms that form the first atomic layer of the (111) surface of the nanocrystal. [ABSTRACT FROM AUTHOR]

Details of the application of the spin Hamiltonian method for studying spin characteristics of a quantum register that includes an electron spin S = 1 of a single NV center in the ground electronic state and nuclear spins I = 1/2 of several isotopic atoms 13C located at different lattice sites near the vacancy of the NV center. Two methods of finding the hyperfine interaction tensors for these NV + n13C spin systems are considered, one of which is based on the conventional electron spin resonance (ESR) method, while the other involves methods of quantum chemistry. The results of the latter method are compared with ESR data and with spectra of optically detected magnetic resonance (ODMR) and with the character of the modulation of the ODMR echo decay observed in single NV + n13C systems. This comparison shows that the ab initio modeling of the spin characteristics of diamond nanoclusters containing NV centers makes it possible to obtain quantitative spin characteristics of the quantum registers under study. [ABSTRACT FROM AUTHOR]

A 100-channel scintillation multichannel detector of thermal neutrons has been designed and manufactured for modernizing the D7a neutron diffractometer on the IVV-2M reactor. The detector is built in accordance with the modular approach and allows arrangement of sensitive surfaces of channels on a cylindrical surface of arbitrary radius. The sensitive volume of a channel is a multilayer composition of stripes of an ND scintillation screen and wavelength-shifting fibers. The dimensions of the entrance aperture of the channel’s sensitive volume are 3 × 120 mm. The average detection efficiency in channels for neutrons of wavelength λ = 1.53 Å is 70%. The gamma sensitivity of the detector channels is no higher than 1 × 10−7. The maximum counting rate of an individual channel is ≥ 1 × 105 neutrons/s. Each module of the detector is an independent device and contains ten channels for neutron detection, signal-processing electronics, a high-voltage supply system, and computer-interfacing electronics. A CAN interface is used to acquire data from the modules, set the registration parameters, and control the modules. [ABSTRACT FROM AUTHOR]

A quantum-chemical simulation of the spin properties of diamond nanocrystals with [NV] centers passivated with hydrogen atoms has been carried out. The concrete atoms from the nearest and farthest surroundings of the [NV] center, which contribute to the formation of the spin density causing hyperfine splitting, were determined. [ABSTRACT FROM AUTHOR]