Infrared absorption by the single nitrogen and A defect centres in diamond

Kiflawi, I.; Mayer, Alexander E.; Spear, P.M.; Wyk, J.A. Van; Woods, G.S.

doi:10.1080/01418639408240184

Cited by 193 publications

(77 citation statements)

References 14 publications

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“…Following the Raman work on boron-doped films (Niaura et al 2009) where the appearance of Raman bands near 1165-1300 cm −1 has been attributed to the presence of boron in the film, we may infer the presence of nitrogen in the Kapoeta nanodiamonds from the observation of the Raman features near 1270-1300 cm −1 (Figure 3). The sharp peak at 1344 cm −1 and the relatively broad peak at 1148 cm −1 (Table 1) may be assigned to a single substitutional N atom in the diamond structure (Kiflawi et al 1994). The presence of a CH 3 group attached to N ( Table 1) is in accord with this assignment, and suggests that the N-substitution occurs close to the surface of nanodiamonds.…”

Section: Nitrogen-related Bands and Other Ir Featuressupporting

confidence: 70%

Infrared Spectroscopy of Carbonaceous-chondrite Inclusions in the Kapoeta Meteorite: Discovery of Nanodiamonds with New Spectral Features and Astrophysical Implications

Abdu

Hawthorne

Varela

2018

ApJL

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We report the finding of nanodiamonds, coexisting with amorphous carbon, in carbonaceous-chondrite (CC) material from the Kapoeta achondritic meteorite by Fourier-transform infrared (FTIR) spectroscopy and microRaman spectroscopy. In the C-H stretching region (3100-2600 cm −1 ), the FTIR spectrum of the Kapoeta CC material (KBr pellet) shows bands attributable to aliphatic CH 2 and CH 3 groups, and is very similar to IR spectra of organic matter in carbonaceous chondrites and the diffuse interstellar medium. Nanodiamonds, as evidenced by micro-Raman spectroscopy, were found in a dark region (∼400 μm in size) in the KBr pellet. Micro-FTIR spectra collected from this region are dramatically different from the KBr-pellet spectrum, and their C-H stretching region is dominated by a strong and broad absorption band centered at ∼2886 cm −1 (3.47 μm), very similar to that observed in IR absorption spectra of hydrocarbon dust in dense interstellar clouds. Micro-FTIR spectroscopy also indicates the presence of an aldehyde and a nitrile, and both of the molecules are ubiquitous in dense interstellar clouds. In addition, IR peaks in the 1500-800 cm −1 region are also observed, which may be attributed to different levels of nitrogen aggregation in diamonds. This is the first evidence for the presence of the 3.47 μm interstellar IR band in meteorites. Our results further support the assignment of this band to tertiary CH groups on the surfaces of nanodiamonds. The presence of the above interstellar bands and the absence of shock features in the Kapoeta nanodiamonds, as indicated by Raman spectroscopy, suggest formation by a nebular-condensation process similar to chemical-vapor deposition.

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Section: Nitrogen-related Bands and Other Ir Featuressupporting

confidence: 70%

Infrared Spectroscopy of Carbonaceous-chondrite Inclusions in the Kapoeta Meteorite: Discovery of Nanodiamonds with New Spectral Features and Astrophysical Implications

Abdu

Hawthorne

Varela

2018

ApJL

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“…Nitrogen in these stones was present as single substitutional atoms (C-defects, type Ib crystal) and its concentration was between 100 and 300 at.p.p.m., according to calibration by Kiflawi et al (1994). The high crystalline quality of the synthetic diamonds in their as-received state was confirmed by X-ray topography.…”

Section: Methodsmentioning

confidence: 81%

“…The concentration was inferred using absorption by a diamond lattice as an internal standard and calibrations by Boyd et al (1994) and Kiflawi et al (1994). Spectra decomposition follows the procedure described by Bokii et al (1986).…”

Section: Methodsmentioning

confidence: 99%

Small-angle neutron scattering from extended defects in diamonds

Shiryaev¹

2007

J Appl Cryst

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“…Furthermore, other defects (including nitrogen ones, always present in diamond samples) are known to produce spectral features in that region, which made the experimental detection of the IR spectral feature of the self-interstitial defect at about 500 cm −1 very unlikely. 62 …”

Section: Infrared Spectrummentioning

confidence: 99%

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

Salustro

Erba

Zicovich‐Wilson

et al. 2016

Phys. Chem. Chem. Phys.

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Quantum-mechanical calculations are performed to investigate structural, electronic, and Infrared (IR) and Raman spectroscopic features of one of the most common radiation-induced defects in diamond: the "dumb-bell" 100 split self-interstitial. A periodic super-cell approach is used in combination with all-electron basis sets and hybrid functionals of the density-functional-theory (DFT), which include a fraction of exact non-local exchange and are known to provide a correct description of the electronic spin localization at the defect, at variance with simpler formulations of the DFT. The effects of both defect concentration and spin state are explicitly addressed. Geometrical constraints are found to prevent the formation of a double bond between the two three-fold coordinated carbon atoms. On the contrary, two unpaired electrons are fully localized on each of the carbon atoms involved in the defect. The open-shell singlet state is slightly more stable than the triplet (the energy difference being just 30 meV, as the unpaired electrons occupy orthogonal orbitals) while the closed-shell solution is less stable by about 1.55 eV. The formation energy of the defect from pristine diamond is about 12 eV. The Raman spectrum presents only two peaks of low intensity at wave-numbers higher than the pristine diamond peak (characterized by normal modes extremely localized on the defect), whose positions strongly depend on defect concentration as they blue shift up to 1550 and 1927 cm −1 at infinite defect dilution. The first of these peaks, also IR active, is characterized by a very high IR intensity, and might then be related to the strong experimental feature of the IR spectrum occurring at 1570 cm −1 . A second very intense IR peak appears at about 500 cm −1 , which, despite being originated from a "wagging" motion of the self-interstitial defect, exhibits a more collective, less localized character.

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Infrared absorption by the single nitrogen and A defect centres in diamond

Cited by 193 publications

References 14 publications

Infrared Spectroscopy of Carbonaceous-chondrite Inclusions in the Kapoeta Meteorite: Discovery of Nanodiamonds with New Spectral Features and Astrophysical Implications

Infrared Spectroscopy of Carbonaceous-chondrite Inclusions in the Kapoeta Meteorite: Discovery of Nanodiamonds with New Spectral Features and Astrophysical Implications

Small-angle neutron scattering from extended defects in diamonds

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

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