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• W2020134915 abstract "We describe a particularly stable isolated divacancy [V—C═C—V] in diamond, in which the two vacant sites are separated by two bonded carbons. Its structure, vibrational properties, and stability are described by using Density Functional Theory (DFT). We validated the calculated C═C stretching frequencies for eleven molecules. The isolated divacancy [V—C═C—V] is found to be very stable and is separated by a high barrier of 5 eV from the divacancy of two missing adjacent carbons, V2. The predicted characteristic C═C stretching frequency of the isolated divacancy [V—C═C—V] is 1607 cm−1, close to Raman bands at 1620−1630 cm−1 observed in various nanodiamonds, offering an alternative interpretation for the assignment of this vibrational band. We conclude that the alternative interpretation based on the CC stretching mode of an interstitial defect can be ruled out. Our accurate and validated vibrational calculations offer further evidence that the vibrational structure of the 3H optical center in diamonds should be assigned to the interstitial defect because it provides excellent agreement with the observed vibrational frequencies of three isotopologues." @default.
• W2020134915 created "2016-06-24" @default.
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• W2020134915 date "2010-05-06" @default.
• W2020134915 modified "2023-10-17" @default.
• W2020134915 title "The [V−C═C−V] Divacancy and the Interstitial Defect in Diamond: Vibrational Properties" @default.
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• W2020134915 doi "https://doi.org/10.1021/jp9105508" @default.
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