{ital Ab initio} NMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon

Journal Article · Mon Sep 01 00:00:00 EDT 1997 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.79.2340· OSTI ID:664509

Mauri, F; Pfrommer, B G; Louie, S G ^[1]; Mauri, F ^[2]; Nakamura, Y; Chen, C D; Tsai, J S ^[3]

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1. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2. Institut Romand de Recherche Numerique en Physique des Materiaux (IRRMA), PPH-Ecublens, 1015 Lausanne (Switzerland)
3. NEC Fundamental Research Laboratories, Tsukuba, Ibaraki 305 (Japan)

The NMR chemical shift spectra of diamond, chemical-vapor-deposited (CVD) diamond, and diamondlike amorphous carbon are computed from first principles. The results of our calculation are in excellent agreement with experiments, and are useful for the interpretation of the NMR spectra in terms of the microscopic structure of the materials. In particular, we show that the NMR and Raman linewidths in polycrystalline CVD diamond are due to stress fluctuations, and we support a heterogeneous model for the amorphous hydrogenated phase. {copyright} {ital 1997} {ital The American Physical Society}

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 664509
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 12 Vol. 79; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
AMORPHOUS STATE
CARBON
CHEMICAL SHIFT
CHEMICAL VAPOR DEPOSITION
DIAMONDS
FLUCTUATIONS
LINE WIDTHS
MICROSTRUCTURE
NMR SPECTRA
ONE-DIMENSIONAL CALCULATIONS
SIMULATION
STRESSES
THIN FILMS
VAPOR DEPOSITED COATINGS