Nanodiamond Particles Luminiscence; Density Functional Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F11%3A00185602" target="_blank" >RIV/68407700:21340/11:00185602 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Nanodiamond Particles Luminiscence; Density Functional Calculations

Popis výsledku v původním jazyce

We used density functional theory and modeled various processes and states influencing the luminescence of ND particles. We worked with clusters of different sizes and/or charge states (NV- and NV0), surface terminations (hydrogen, carbonyl, carboxyl, hydroxyl and amine groups) and containing either single substituted positively charged nitrogen (N+ center) or both N+ center and NV- color center. Because of the fact that during excitation the singlet-triplet states transition can influence the NV- luminescence the singlet states positions in energy scale were also calculated. We also studied how luminescence conditions (excitation energies) depend on cluster size both for NV centers containing and defect free clusters (with the same terminations). Analogously to our previous work systems under study were modeled by DFT based calculations using Gaussian 09 program package.

Název v anglickém jazyce

Nanodiamond Particles Luminiscence; Density Functional Calculations

Popis výsledku anglicky

We used density functional theory and modeled various processes and states influencing the luminescence of ND particles. We worked with clusters of different sizes and/or charge states (NV- and NV0), surface terminations (hydrogen, carbonyl, carboxyl, hydroxyl and amine groups) and containing either single substituted positively charged nitrogen (N+ center) or both N+ center and NV- color center. Because of the fact that during excitation the singlet-triplet states transition can influence the NV- luminescence the singlet states positions in energy scale were also calculated. We also studied how luminescence conditions (excitation energies) depend on cluster size both for NV centers containing and defect free clusters (with the same terminations). Analogously to our previous work systems under study were modeled by DFT based calculations using Gaussian 09 program package.

Druh

O - Ostatní výsledky

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů