Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra

Francesco Mauri; Nathalie Vast; Chris J. Pickard

doi:10.1103/PhysRevLett.87.085506

Atomic structure of icosahedral B₄C boron carbide from a first principles analysis of NMR spectra

Francesco Mauri
, Nathalie Vast
, Chris J. Pickard

Research output: Contribution to journal › Article › peer-review

Abstract

Density functional theory (DFT) was used to reproduce the C and B nuclear magnetic resonance (NMR) chemical shifts of icosahedral B₄ boron carbide to analyze its atomic structure. It was found that large number of defected icosahedra affected the conducting properties of B₄C. The results showed that each of the six equatorial atoms were linked to an atom at the end of chain by covalent bond. The predicted C and B NMR shifts of boron carbide systems were of high accuracy.

Original language	English
Article number	085506
Pages (from-to)	855061-855064
Number of pages	4
Journal	Physical Review Letters
Volume	87
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevLett.87.085506
Publication status	Published - 20 Aug 2001

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10.1103/PhysRevLett.87.085506

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title = "Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra",

abstract = "Density functional theory (DFT) was used to reproduce the C and B nuclear magnetic resonance (NMR) chemical shifts of icosahedral B4 boron carbide to analyze its atomic structure. It was found that large number of defected icosahedra affected the conducting properties of B4C. The results showed that each of the six equatorial atoms were linked to an atom at the end of chain by covalent bond. The predicted C and B NMR shifts of boron carbide systems were of high accuracy.",

author = "Francesco Mauri and Nathalie Vast and Pickard, \{Chris J.\}",

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AU - Mauri, Francesco

AU - Vast, Nathalie

AU - Pickard, Chris J.

PY - 2001/8/20

Y1 - 2001/8/20

N2 - Density functional theory (DFT) was used to reproduce the C and B nuclear magnetic resonance (NMR) chemical shifts of icosahedral B4 boron carbide to analyze its atomic structure. It was found that large number of defected icosahedra affected the conducting properties of B4C. The results showed that each of the six equatorial atoms were linked to an atom at the end of chain by covalent bond. The predicted C and B NMR shifts of boron carbide systems were of high accuracy.

AB - Density functional theory (DFT) was used to reproduce the C and B nuclear magnetic resonance (NMR) chemical shifts of icosahedral B4 boron carbide to analyze its atomic structure. It was found that large number of defected icosahedra affected the conducting properties of B4C. The results showed that each of the six equatorial atoms were linked to an atom at the end of chain by covalent bond. The predicted C and B NMR shifts of boron carbide systems were of high accuracy.

U2 - 10.1103/PhysRevLett.87.085506

DO - 10.1103/PhysRevLett.87.085506

M3 - Article

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SN - 0031-9007

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EP - 855064

JO - Physical Review Letters

JF - Physical Review Letters

IS - 8

M1 - 085506

ER -

Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra

Abstract

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Atomic structure of icosahedral B₄C boron carbide from a first principles analysis of NMR spectra