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

Université Pierre et Marie Curie
University of Cambridge

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Numéro d'article	085506
Pages (de - à)	855061-855064
Nombre de pages	4
journal	Physical Review Letters
Volume	87
Numéro de publication	8
Les DOIs	https://doi.org/10.1103/PhysRevLett.87.085506
état	Publié - 20 août 2001

Accès au document

10.1103/PhysRevLett.87.085506

Contient cette citation

@article{7e480dad69a54511950033b052b34294,

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.\}",

year = "2001",

month = aug,

day = "20",

doi = "10.1103/PhysRevLett.87.085506",

language = "English",

volume = "87",

pages = "855061--855064",

journal = "Physical Review Letters",

issn = "0031-9007",

publisher = "American Physical Society",

number = "8",

}

TY - JOUR

T1 - Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra

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

AN - SCOPUS:4143104344

SN - 0031-9007

VL - 87

SP - 855061

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

Résumé

Accès au document

Empreinte digitale

Contient cette citation

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