Database of observed and calculated infrared peaks for hydrogen-related defects in natural diamond

Day, Maxwell C. and Jollands, Michael C. and Novella, Davide and Nestola, Fabrizio and Dovesi, Roberto and Pamato, Martha G. (2024) Database of observed and calculated infrared peaks for hydrogen-related defects in natural diamond. [Data Collection]

Collection description

This database contains observed (Table A1) and calculated (Tables B1-B3) infrared peak positions (absorption frequencies, cm-1) for different hydrogen-related defects observed in diamond. If known, the hydrogen-related defect type and C-H or N-H vibrational mode is included for each peak position. The majority of data was taken from the literature and the corresponding references are included for each peak position. Some new peak data was included from FTIR spectra analyzed by the authors. Additional data regarding the computation parameters for each simulated (calculated) FTIR spectra are included in the calculated database (Tables B1-B3). A more detailed description of how the database is structured can be found in the corresponding publication at https://doi.org/10.1016/j.diamond.2024.110866.

DOI:	10.25430/researchdata.cab.unipd.it.00001184
Keywords:	FTIR spectra, diamond, hydrogen defects, ab-initio simulations, FTIR database
Subjects:	Physical:Sciences and Engineering > Earth System Science: Physical geography, geology, geophysics, atmospheric sciences, oceanography, climatology, cryology, ecology, global environmental change, biogeochemical cycles, natural resources management > Mineralogy, petrology, igneous petrology, metamorphic petrology Physical:Sciences and Engineering > Earth System Science: Physical geography, geology, geophysics, atmospheric sciences, oceanography, climatology, cryology, ecology, global environmental change, biogeochemical cycles, natural resources management > Geochemistry, crystal chemistry, isotope geochemistry, thermodynamics Physical:Sciences and Engineering > Physical and Analytical Chemical Sciences: Analytical chemistry, chemical theory, physical chemistry/chemical physics > Spectroscopic and spectrometric techniques Physical:Sciences and Engineering > Computer Science and Informatics: Informatics and information systems, computer science, scientific computing, intelligent systems > Theoretical computer science, formal methods, and quantum computing
Department:	Departments > Dipartimento di Geoscienze
Depositing User:	Maxwell Christopher Day
Date Deposited:	30 Jan 2024 11:39
Last Modified:	30 Jan 2024 17:01
Creators/Authors:	Creators Email ORCID Day, Maxwell C. maxwell.day@unipd.it orcid.org/0000-0002-3295-2116 Jollands, Michael C. mjolland@gia.edu UNSPECIFIED Novella, Davide davide.novella@unipd.it orcid.org/0000-0003-0793-9654 Nestola, Fabrizio fabrizio.nestola@unipd.it orcid.org/0000-0002-4875-5125 Dovesi, Roberto robertodovesi93@gmail.com UNSPECIFIED Pamato, Martha G. martha.pamato@unipd.it orcid.org/0000-0002-4867-0279
Type of data:	Database
Research funder:	European Research Council
Research project title:	INHERIT
Grant number:	101041620
Collection period:	From To 1 April 2023 15 November 2023
Resource language:	English
Metadata language:	English
Publisher:	Research Data Unipd
Related publications:	https://doi.org/10.1016/j.diamond.2024.1... (Publisher)
Date:	29 January 2024
Copyright holders:	The Author
URI:	https://researchdata.cab.unipd.it/id/eprint/1184
Additional details Additional details Creators/Authors: Creators Email ORCID Day, Maxwell C. maxwell.day@unipd.it orcid.org/0000-0002-3295-2116 Jollands, Michael C. mjolland@gia.edu UNSPECIFIED Novella, Davide davide.novella@unipd.it orcid.org/0000-0003-0793-9654 Nestola, Fabrizio fabrizio.nestola@unipd.it orcid.org/0000-0002-4875-5125 Dovesi, Roberto robertodovesi93@gmail.com UNSPECIFIED Pamato, Martha G. martha.pamato@unipd.it orcid.org/0000-0002-4867-0279 Type of data: Database Research funder: European Research Council Research project title: INHERIT Grant number: 101041620 Collection period: From To 1 April 2023 15 November 2023 Resource language: English Metadata language: English Publisher: Research Data Unipd Related publications: https://doi.org/10.1016/j.diamond.2024.1... (Publisher) Date: 29 January 2024 Copyright holders: The Author Last Modified: 30 Jan 2024 17:01

Available Files

Data

Table%20A1%20%2 ... ndix%20A%29.pdf Table%20A1%20%2 ... ndix%20A%29.pdf Table%20A1%20%2 ... ndix%20A%29.pdf Visible to: Anyone Content type: Data Description: Observed IR peak positions for H-related defects Metadata Revision: 2 Mime-Type: application/pdf License: Creative Commons: Attribution 4.0 File size: 412kB

Table%20B1%20%2 ... ndix%20B%29.pdf Table%20B1%20%2 ... ndix%20B%29.pdf Table%20B1%20%2 ... ndix%20B%29.pdf Visible to: Anyone Content type: Data Description: Calculated IR peaks for H-related defects Metadata Revision: 2 Mime-Type: application/pdf License: Creative Commons: Attribution 4.0 File size: 539kB

Table%20B2%20%2 ... ndix%20B%29.pdf Table%20B2%20%2 ... ndix%20B%29.pdf Table%20B2%20%2 ... ndix%20B%29.pdf Visible to: Anyone Content type: Data Description: Calculated IR peaks for H-related defects Metadata Revision: 2 Mime-Type: application/pdf License: Creative Commons: Attribution 4.0 File size: 539kB

Table%20B3%20%2 ... ndix%20B%29.pdf Table%20B3%20%2 ... ndix%20B%29.pdf Table%20B3%20%2 ... ndix%20B%29.pdf Visible to: Anyone Content type: Data Description: Calculated IR peaks for VN3H defect Metadata Revision: 2 Mime-Type: application/pdf License: Creative Commons: Attribution 4.0 File size: 136kB

G1%20G2%20and%2 ... Raw%20Data.xlsx G1%20G2%20and%2 ... Raw%20Data.xlsx G1%20G2%20and%2 ... Raw%20Data.xlsx Visible to: Anyone Content type: Data Description: Raw FTIR spectra of samples G1, G2, and G3 Metadata Revision: 3 Mime-Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet License: Creative Commons: Attribution 4.0 File size: 540kB