Combination of ERDA, FTIR spectroscopy and NanoSIMS for the characterization of hydrogen incorporation in natural diamonds

Hydrogen-Related Defects in Diamond: A Comparison between Observed and Calculated Ftir Spectra

“…As the number of N atoms involved in each defect increases, there is minimal (or no) shift in the corresponding peak positions confirming that in these defects N does not participate in Hbonding or bonding to the H-bonded C atom. This is in accord with the absence of peak shifting observed in 15 N-doped diamonds [61]. As the number of H atoms in each defect (vacancy) increases from 1 to 4, the average peak position is shifted to higher frequencies (Fig.…”

“…the 3107 cm − 1 peak is only observed in diamonds with aggregated N) (see e.g., [31,65,87]). However, no statistically meaningful correlation between measured H and N content has been observed and thus it appears that H and N incorporation during diamond growth is not correlated [15]. It follows that vacancies, N and H are unlikely to be incorporated as aggregate defects during diamond formation and growth and instead, form from annealing starting in the early stages of residence in the mantle and/or possibly within diamond cores in the later stages of diamond formation.…”

“…Crystal23, [51,52]; AIMPRO; Quantum ESPRESSO [53,54]; and ABINIT, [55]) has prompted much recent work on computing the properties of defects in diamond using Hartree-Fock (HF), Density-Functional Theoretic (DFT) and Molecular Mechanical methods. In several of such studies ([1]- [15], Table B.1) the absorption frequency (cm − 1 ) and intensity of peaks corresponding to vibrational modes for different V x N y H z defects are calculated. This data is compiled in Tables B.1, B.2, and B.3 where peak positions are listed in order of increasing absorption frequency (wavenumber, cm − 1 ) (Table B.1), organized by defect type (Table B.2), and listed in order of increasing absorption frequency for the VN 3 H defect (Table B.3).…”