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| Title: | AB INITIO MODELING OF NANODIAMONDS WITH SINGLE [NV]− CENTERS | |
| DOI No: | 10.1142/9789812701947_0068 | |
| Source: | PHYSICS, CHEMISTRY AND APPLICATION OF NANOSTRUCTURES (pp 311-314) | |
| Author(s): | V. A. PUSHKARCHUK
Belarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, Belarus A. B. FILONOV Belarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, Belarus S. YA. KILIN Institute of Physics NASB, F.Skaryny Ave. 68, 220072 Minsk, Belarus A. P. NIZOVTSEV Institute of Physics NASB, F.Skaryny Ave. 68, 220072 Minsk, Belarus A. L. PUSHKARCHUK Institute of Physical–Organic Chemistry NASB, Surganova 13, 220072 Minsk, Belarus C. VON BORCZYSKOWSKI Institute of Physics, Technical University of Chemnitz, Chemnitz, Germany |
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| Abstract: | A systematic theoretical study of electronic and spin properties of various carbon nanoclusters has been done using ab initio (Hartree-Fock, DFT) and semiempirical (PM3, AM1) quantum-chemical methods. We have studied two classes of carbon nanoclusters with embedded [NV]− defect center: (i) the hydrogen passivated C36H42[NV]−, C69H84[NV]−, C84H78[NV]− nanoclusters and (ii) the nonpassivated C36[NV]−, C69[NV]−, C84[NV]− clusters. The study of spin properties for the defect-embedded carbon nanoclusters was done for the first time. The geometrical cluster structures were optimized by the total energy minimization. The passivated carbon nanoclusters were shown to be relaxed to the diamond-like structures. Contrary, non-passivated clusters exhibited reconstruction to fullerene-like structures in the form to be depend on number of atoms in the clusters and the initial geometry. For the [NV]−-defect-embedded hydrogen passivated clusters the simulated spin density was localized at the carbon atoms, which are the nearest neighbors to the vacancy. In the case of nonpassivated clusters the spin density was localized at the nuclei of the surface atoms. | |
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