The origin of color in natural C center bearing diamonds

Hainschwang, Thomas; Fritsch, Emmanuel; Notari, Franck; Rondeau, B.; Katrusha, A. N.

doi:10.1016/j.diamond.2013.07.007

Cited by 48 publications

(32 citation statements)

References 26 publications

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“…These are in satisfactory agreement with the reported experimental spectrum of type Ib synthetic diamond. 27,32,33,[36][37][38] Conversely, there are no significant features in the Raman spectrum other than the strong 1317 cm −1 absorption of the perfect crystal. This is within 1.1% of the measured value 31 of 1332 cm −1 , which verifies the accuracy of the present frequency simulations.…”

Section: Resultsmentioning

confidence: 98%

“…This work, based on all electron, Gaussian type orbitals, B3LYP calculations and periodic supercells has provided an accurate description of the lattice and band structures, charge and unpaired spin density distributions and vibrational frequencies of the nitrogen substitution defect, N s , in diamond by comparison with available photoconduction and optical absorption 51,52,93 , IR 27,32,33,[36][37][38] and Raman 31 , and EPR 42 and ENDOR 41,43 data.…”

Section: Resultsmentioning

confidence: 99%

“…The spectrum appears quite similar to those obtained through the deconvolution procedure by Clark and Davey 34 and Woods 35 . The main features of the infrared absorption are: (i) a sharp local-mode absorption peak close to 1344 cm −1 ; (ii) a flattish hump between 1332 and 1200 cm −1 ; (iii) a broad band peaking at 1130 cm −1 with a shoulder at 1092 cm −1 ; (iv) a less intense signal at 1050 cm −1 ; and (v) a broad weak hump centered at 832 cm −1 , see also Refs 34,38,98,99. To facilitate a comparison with experiment, a full simulated spectrum was obtained by enveloping each S 216 frequency with a peudo-Voight function with a full width at half maximum of 30 cm −1 . A comparison of experimental 97 and simulated spectra is also shown in the same Figure 5, where a satisfactory match between the two is clearly evident, notably with regard to the distinctive features of the C-centre, which are correctly predicted, together with the low intense signals at 1050 and 832 cm −1 .…”

Section: Ir and Raman Spectramentioning

confidence: 87%

“…28,29 On the other hand, synthetic diamonds produced by CVD (carbon vapour deposition) and controlled HTHP (high temperature high pressure) grow generally as type Ib, but often, with minor amounts of other defects. 30 The single substitutional defect, N S , leads to a distinctive IR spectrum with characteristic vibrational modes [31][32][33][34][35][36][37][38] at 1130 and 1344 cm −1 ; it also gives rise to the P1 electron paramagnetic resonance (EPR) signal, which is how it was first discovered in 1959. 39 Both the early EPR and subsequent ENDOR studies [39][40][41][42][43] have shown that the P1 centre has an effective spin of S = 1 2 , a C 3v symmetry with the nitrogen atom, N S , displaced away from one of its four neighbours, and that most of the unpaired spin is located on just one of the carbon atoms neighbouring N S .…”

Section: Introductionmentioning

confidence: 99%

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Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Ferrari

Salustro

Gentile

et al. 2018

Carbon

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This paper reports the fully-relaxed lattice and electronic structures, vibrational spectra, and hyperfine coupling constants of the substitutional Ns defect in diamond, derived from B3LYP calculations constructed from all-electron Gaussian basis sets and based on periodic supercells. Mulliken analyses of the charge and spin distributions indicate that the defect comprises a single unpaired electron distributed very largely over both the negatively-charged substituted site and one of the four nearest-neighbour carbon sites, which relaxes away from the impurity. This leads to a local C3v symmetry, with the nitrogen 'lone pair' lying along the C3 axis and pointed towards the 'dangling' bond of the shifted carbon neighbour. The calculated band gap is 5.85 eV, within which a singlyoccupied, majority spin donor band is found ∼2.9 eV above the valence band, and an unoccupied, minority spin acceptor band ∼0.9 eV below the conduction band. Atom-projected densities of states of the donor and acceptor levels show that, contrary to a widespread description, ∼30% only of the donor band derives from nitrogen states per se, with the majority weight corresponding to states associated with the shifted carbon atom. The defect formation energy is estimated to be ∼3.6 eV. The calculated IR spectrum of the impurity centre shows several features between 800 and 1400 cm −1 , all of which are absent in the perfect crystal, for symmetry reasons. These show substantial agreement with recent experimental observations. The calculated hyperfine constants related to the coupling of the unpaired electron spin to the N and C nuclei, for which the Fermi contact terms vary from over 200 MHz to less than 3 MHz, are generally in good agreement with the largest experimental values, both in terms of absolute magnitudes and site assignments. The agreement is less good for the smallest two values, for which the experimental assignments are less certain. The results lend support to previous suggestions that some of the weaker lines in the observed spectra, notably those below ∼7 MHz, which are difficult to assign unambiguously, might result from the overlap of lines from different sites.

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Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

Section: Ir and Raman Spectramentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

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Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Ferrari

Salustro

Gentile

et al. 2018

Carbon

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“…Natural diamonds commonly contain nitrogen in abundance varying from a few to several thousand atomic ppm N and show large variations in aggregation states (Boyd et al, 1994). Kimberlitic diamonds type Ib are very rare (<0.1%; reviewed in Cartigny et al, 2004;Nadolinny et al, 2006;Hainschwang et al, 2013;Cartigny, 2010;Smit et al, 2016;Smith et al, 2016) and exhibit high nitrogen aggregation states and would plot on the right side of Figure 7 (IaAB diamonds, e.g., Javoy et al, 1984;Deines et al, 1997;Cartigny et al, 1997). This is because, in kimberlites and lamproites, most diamonds (>95%) are xenocrysts, which must have formed earlier when their host rocks equilibrated in the Earth's mantle (Richardson et al, 1984;Shirey et al, 2013, for review).…”

Section: Metamorphic Origin Of Ophiolite-hosted Diamondsmentioning

confidence: 99%

Fourier transform infrared spectroscopy data and carbon isotope characteristics of the ophiolite-hosted diamonds from the Luobusa ophiolite, Tibet, and Ray-Iz ophiolite, Polar Urals

Cartigny

Yang

et al. 2017

Lithosphere

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We report new δ 13 C data and N content and aggregation state values for microdiamonds recovered from peridotites and chromitites of the Luobusa ophiolite (Tibet) and chromitites of the Ray-Iz ophiolite in the Polar Urals (Russia). All analyzed microdiamonds contain significant nitrogen contents (from 108 to 589 atomic ppm ± 20%) with a consistently low aggregation state and show identical infrared spectra dominated by strong absorption between 1130 cm -1 and 1344 cm -1 , and therefore characterize type Ib diamond. Microdiamonds from the Luobusa peridotites have δ 13 C (PDB) values ranging from −28.7‰ to −16.9‰, and N contents from 151 to 589 atomic ppm. The δ 13 C and N content values for diamonds from the Luobusa chromitites are −29‰ to −15.5‰ and 152-428 atomic ppm, respectively. Microdiamonds from the Ray-Iz chromitites show δ 13 C values varying from −27.6‰ to −21.6‰ and N contents from 108 to 499 atomic ppm. The carbon isotopes values have features similar to previously analyzed metamorphic diamonds from other worldwide localities, but the samples are characterized by lower N contents. In every respect, they are different from diamonds occurring in kimberlites and impact craters. Our samples also differ from the few synthetic diamonds we analyzed, in that they show enhanced δ 13 C variability and less advanced aggregation state than synthetic diamonds. Our newly obtained N aggregation state and N content data are consistent with diamond formation over a narrow and rather cold temperature range (i.e., <950 °C), and in a short residence time (i.e., within several million years) at high temperatures in the deep mantle.

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The luminescent nature of orange coloration in natural diamonds: optical and EPR study

et al. 2014

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The origin of color in natural C center bearing diamonds

Cited by 48 publications

References 26 publications

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

Fourier transform infrared spectroscopy data and carbon isotope characteristics of the ophiolite-hosted diamonds from the Luobusa ophiolite, Tibet, and Ray-Iz ophiolite, Polar Urals

The luminescent nature of orange coloration in natural diamonds: optical and EPR study

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