NMR Chemical Shifts in Hard Carbon Nitride Compounds

Journal Article · Tue Mar 31 23:00:00 EST 1998 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.80.3388· OSTI ID:610679

Yoon, Y; Yoon, Y; Pfrommer, B G; Pfrommer, B G; Louie, S G; Louie, S G ^[1]; Mauri, F ^[2]

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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; Institut Romand de Recherche Numerique en Physique des Materiaux (IRRMA), PPH-Ecublens, 1015 Lausanne (Switzerland)

We show that NMR chemical shift spectroscopy could help to identify the crystalline phases of hard carbon nitride compounds. To this purpose we compute the NMR chemical shifts of defect zinc-blende, cubic, {alpha}{minus} , {beta}{minus} , and graphitic C{sub 3}N{sub 4} with a newly developed {ital ab initio} method. The C shifts can be used to identify the CN bonds and to characterize C hybridization. The N shifts distinguish the {alpha}-C{sub 3}N{sub 4} from the {beta}-C{sub 3}N{sub 4} phases, and indicate the presence of the graphitic phase. {copyright} {ital 1998} {ital The American Physical Society}

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 610679
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 15 Vol. 80; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
CARBON NITRIDES
CHEMICAL BONDS
CHEMICAL SHIFT
CRYSTAL STRUCTURE
HYBRIDIZATION
NMR SPECTRA
PHASE STUDIES
THIN FILMS