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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]

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]

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]

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]