Fully optimized structures of the fullerenol (Fl=C-60(OH)(24)) - cisplatin conjugate (Fl + Cis) were obtained using the DFT simulation. The DFT/B3LYP/SV/Lanl2DZ level of theory has been used. From the results of calculation of the structural parameters, it can be concluded, that the interaction of Fl with Cis in vacuum leads to the increase of the Pt-N bond length compared to the result for Cis and decrease of the Pt-Cl bond length. The solvation effect for the Fl + Cis complex leads to the decrease of the Pt-N bond length compared to the result for vacuum and increase of the Pt-Cl bond length compared to the result for vacuum and increase of the Pt-Cl bond length compared to the result for vacuum. From the results of the calculation of structural parameters for the Fl with Cis conjugate, it can be concluded that the Pt-N bond in the aqueous solution is enhanced while the Pt-Cl bond is weakened, which can affect the biological activity of the Cis in this complex. The influence of the localization of HOMO and LUMO orbitals on the biological activity of the conjugate under consideration was analyzed. The paper presents the results of DFT simulation of the atomic and electronic structure of water-soluble cisplatin conjugate derivatives and nanocarbon structures, such as fullerenol Fl, as well as the results of studying the possible mechanisms of their biological activity.

To estimate possible biological activity of conjugates based on nanodiamond with an NV center inside (ND[NV]), with various functional groups located on its surface, their structural, electronic, and spin properties were calculated using the PM6 method. The energy gap between HOMO and LUMO of the complex was used as a main indicator of biological activity. It has been shown that complexes with OH or H groups attached to the (111) surface are most stable in an aqueous medium. Analysis of spin density and HOMO and LUMO localization shows that complexes ND[NV] may be not just an inert carrier of a biologically active drug or means of visualizing drug delivery, but are also directly involved in the formation of the biological activity of the conjugate.

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.

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 [Formula: see text]N/[Formula: see text]N nuclear spin or to [Formula: see text]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[Formula: see text][SiV0]H[Formula: see text] and C[Formula: see text][SiV0]H[Formula: see text].

The results of theoretical modeling from the first principles of atomic structure and properties of promising low-dimensional structures from semiconductors, performed for the past five years at the Center of Nanoelectronics and Novel Materials of Belarusian state university of informatics and radioelectronics, are summarized. The discovered principal new properties of two-dimensional structures from dichalcogenides of refractory metals and semiconductor silicides, one-dimensional structures of silicon, А3В5 semiconductors and semiconductor metal oxides, and zero-dimensional structures of carbon - nanodiamonds - are presented.

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[Formula: see text][GeV−]H[Formula: see text], as well as of the surface cluster C[Formula: see text][GeV−]H[Formula: see text]_(100)_H[Formula: see text] having one dangling bond at (1 0 0) surface using the DFT/PW91/RI/def2-SVP level of theory.

The results of theoretical modeling from the first principles of atomic structure and properties of promising low-dimensional structures from semiconductors, performed for the past five years at the Center of Nanoelectronics and Novel Materials of Belarusian state university of informatics and radioelectronics, are summarized. The discovered principal new properties of two-dimensional structures from dichalcogenides of refractory metals and semiconductor silicides, one-dimensional structures of silicon, А 3 В 5 semiconductors and semiconductor metal oxides, and zero-dimensional structures of carbon - nanodiamonds - are presented.

Single NV centers in diamond coupled by hyperfine interaction (hfi) to neighboring C-13 nuclear spins are now widely used in emerging quantum technologies as elements of quantum memory adjusted to a nitrogen-vacancy (NV) center electron spin qubit. For nuclear spins with low flip-flop rate, single shot readout was demonstrated under ambient conditions. Here we report on a systematic search for such stable NV-C-13 systems using density functional theory to simulate the hfi and spatial characteristics of all possible NV-C-13 complexes in the H-terminated cluster C-510[NV]-H-252 hosting the NV center. Along with the expected stable 'NV-axial-C-13' systems wherein the C-13 nuclear spin is located on the NV axis, we found for the first time new families of positions for the C-13 nuclear spin exhibiting negligible hfi-induced flipping rates due to near-symmetric local spin density distribution. Spatially, these positions are located in the diamond bilayer passing through the vacancy of the NV center and being perpendicular to the NV axis. Analysis of available publications showed that, apparently, some of the predicted non-axial near-stable NV-C-13 systems have already been observed experimentally. A special experiment performed on one of these systems confirmed the prediction made.

We studied electronic properties of the ground and lowest excited states of SiC defective nanoclusters falling into 3C, 2H and 4H polymorphic types. The standard time-dependent DFT method was used along with the economical model-core-potential approximation. Basing on our earlier works, we performed the corresponding excited state structural analysis and show for the lowest triplet-triplet transition a significant effect of excitation localization in the defect vicinity.

Physics, Chemistry and Application of Nanostructures, pp. 69-73 (2017) No AccessROBUST ELECTRON-NUCLEAR SPIN SYSTEMS NV-13C IN DIAMOND FOR QUANTUM TECHNOLOGIESA. P. Nizovtsev, S. Ya. Kilin, A. L. Pushkarchuk, V. A. Pushkarchuk, S. A. Kuten, and F. JelezkoA. P. NizovtsevInstitute of Physics NASB, Nezavisimosti Ave. 68, 220072 Minsk, Belarus, S. Ya. KilinInstitute of Physics NASB, Nezavisimosti Ave. 68, 220072 Minsk, Belarus, A. L. PushkarchukInstitute of Physical Organic Chemistry NASB, Surganova 13, 220072 Minsk, BelarusInstitute for Nuclear Problems, Belarusian State University, Bobruiskaya 11, 220030 Minsk, Belarus, V. A. PushkarchukBelarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, Belarus, S. A. KutenInstitute for Nuclear Problems, Belarusian State University, Bobruiskaya 11, 220030 Minsk, Belarus, and F. JelezkoInstitute for Quantum Optics, Ulm University, Albert-Einstein Allee 11, 89069, Germanyhttps://doi.org/10.1142/9789813224537_0016Cited by:1 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: Single NV centers in diamond coupled by hyperfine interaction (hfi) to neighbor/distant 13C nuclear spins are now widely used in the emerging quantum technologies. Many of these applications benefit from dealing with the NV-13C complexes characterized by the absence of hfi-induced nuclear spin flip-flops. Here we report on systematic search of such robust NV-13C systems using density functional theory (DFT) to simulate hfi in the H-terminated cluster C510[NV]-H252 hosting the NV center. Along with previously studied robust "NV- axial 13C" systems wherein the 13C nuclear spin is located on the NV axis, we found new positions for the 13C nuclear spin exhibiting negligible hfi-induced flipping rates due to symmetric local spin density distribution resulting in zero non-diagonal elements of the respective hfi matrices. Spatially, these positions are located in the plane passing through the vacancy of the NV center and being perpendicular to the NV axis. FiguresReferencesRelatedDetailsCited By 1Non-flipping 13 C spins near an NV center in diamond: hyperfine and spatial characteristics by density functional theory simulation of the C 510 [NV]H 252 clusterA P Nizovtsev, S Ya Kilin, A L Pushkarchuk, V A Pushkarchuk and S A Kuten et al.8 February 2018 | New Journal of Physics, Vol. 20, No. 2 Physics, Chemistry and Application of NanostructuresMetrics History PDF download

DFT simulations of the electron and spin structure of fullerenol derivatives C60(OH)24·2Fe(C5H4COOH)2 and C60(OH)24·2Ni(C5H4COOH)2 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.

Physics, Chemistry and Applications of Nanostructures, pp. 465-468 (2015) No AccessDFT DESIGN OF ENDOHEDRAL FULLERENE CLUSTERS [email protected]60-O-C60@HAL TO CREATE RADIONUCLIDE AGENTS OF CANCER THERAPYE. A. DIKUSAR, V. M. ZELENKOVSKII, V. I. POTKIN, V. A. PUSHKARCHUK, A. G. SOLDATOV, S. A. KUTEN, A. N. KHMIALEUSKI, and L. F. BABICHEUE. A. DIKUSARInstitute of Physical Organic Chemistry, NASB, Surganova 13, Minsk, 220072, Belarus, V. M. ZELENKOVSKIIInstitute of Physical Organic Chemistry, NASB, Surganova 13, Minsk, 220072, Belarus, V. I. POTKINInstitute of Physical Organic Chemistry, NASB, Surganova 13, Minsk, 220072, Belarus, V. A. PUSHKARCHUKBelarusian State University Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, Belarus, A. G. SOLDATOVThe Scientific and Practical Materials Research Center, P. Browka 19, 220072 Minsk, Belarus, S. A. KUTENResearch Institute for Nuclear Problems of Belarusian State University, Bobruiskaya 11, 220030 Minsk, Belarus, A. N. KHMIALEUSKIThe Joint Institute of Power and Nuclear Research - Sosny, NASB, Academician A.K. Krasin 99, 220109 Minsk, Belarus, and L. F. BABICHEUThe Joint Institute of Power and Nuclear Research - Sosny, NASB, Academician A.K. Krasin 99, 220109 Minsk, Belarushttps://doi.org/10.1142/9789814696524_0115Cited by:0 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The DFT simulation is reported for the electronic structure and composition of endohedral fullerene clusters [email protected]60-O-C60@Hal as precursors for development of radionuclide nanosized agents for cancer therapy. FiguresReferencesRelatedDetails Physics, Chemistry and Applications of NanostructuresMetrics History PDF download

Physics, Chemistry and Applications of Nanostructures, pp. 24-27 (2015) No AccessDFT SIMULATION OF HYPERFINE INTERACTIONS IN THE NV HOSTING CARBON CLUSTER C510[NV]− H252: PREDICTIONS FOR THE "ON-NV-AXIS" 13C SITESA. P. NIZOVTSEV, S. Ya. KILIN, A. L. PUSHKARCHUK, V. A. PUSHKARCHUK, S. A. KUTEN and F. JELEZKOA. P. NIZOVTSEVInstitute of Physics NASB, Nezavisimosti Ave. 68, 220072 Minsk, Belarus, S. Ya. KILINInstitute of Physics NASB, Nezavisimosti Ave. 68, 220072 Minsk, Belarus, A. L. PUSHKARCHUKInstitute of Physical Organic Chemistry NASB, Surganova 13, 220072 Minsk, BelarusInstitute for Nuclear Problems, BSU, Bobruiskaia 11, 220030 Minsk, Belarus, V. A. PUSHKARCHUKBSUIR, P. Browka 6, 220013 Minsk, Belarus, S. A. KUTENInstitute for Nuclear Problems, BSU, Bobruiskaia 11, 220030 Minsk, Belarus and F. JELEZKOInstitute for Quantum Optics, Ulm University, Albert-Einstein Allee 11, 89069, Belarushttps://doi.org/10.1142/9789814696524_0005Cited by:0 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: We report on a density functional theory (DFT) simulation of hyperfine interactions (hfi) in the H-terminated cluster C510[NV]−H252 hosting an NV center and present for the first time calculated hfi matrices for eight specific positions of 13C nuclear spins disposed on the NV center symmetry axis. FiguresReferencesRelatedDetails Physics, Chemistry and Applications of NanostructuresMetrics History PDF download

Single nitrogen-vacancy (NV) centers in diamond coupled to neighboring nuclear spins are promising candidates for room-temperature applications in quantum information processing, quantum sensing and metrology. Here we report on a systematic density functional theory simulation of hyperfine coupling of the electronic spin of the NV center to individual C-13 nuclear spins arbitrarily disposed in the H-terminated C-291[NV]H--(172) cluster hosting the NV center. For the 'families' of equivalent positions of the C-13 atom in diamond lattices around the NV center we calculated hyperfine characteristics. For the first time the data are given for a system where the C-13 atom is located on the NV center symmetry axis. Electron paramagnetic resonance transitions in the coupled electron-nuclear spin system (NV)-N-14-C-13 are analyzed as a function of the external magnetic field. Previously reported experimental data from Dreau et al (2012 Phys. Rev. B 85 134107) are described using simulated hyperfine coupling parameters.

We present the results of quantum chemistry simulation of hyperfine interactions (hfi) between electronic spin of single NV center and arbitrary disposed C-13 nuclear spins in the NV-hosting H-terminated cluster C291NVH172. The calculated hfi matrices are used in spin-Hamiltonians to simulate available experimental observations.

Thermal desorption mass-spectrometry has been applied to study hydrogenation and hydrogen desorption from multiwall carbon nanotubes. Experimental results are compared with the theoretical data on their atomic and electronic structures revealed by molecular dynamics and quantum chemical calculations.

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.