Features of the electron density in magnesium diboride

Reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations

V. Tsirelson, A. Stash, M. Kohout, H. Rosner, H. Mori, S. Sato, S. Lee, Ayako Yamamoto, S. Tajima, Yu Grin

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Features of the electron density in MgB2 reconstructed from room-temperature single-crystal X-ray diffraction intensities using a multipole model are considered. Topological analysis of the total electron density has been applied to characterize the atomic interactions in magnesium diboride. The sharedtype B - B interaction in the B-atom layer reveals that both σ and π components of the bonding are strong. A closed-shell-type weak B - B π interaction along the c axis of the unit cell has also been found. The Mg - B closed-shell interaction exhibits a bond path that is significantly curved towards the vertical Mg-atom chain ([110] direction). The latter two facts reflect two sorts of bonding interactions along the [001] direction. Integration of the electron density over the zero-flux atomic basins reveals a charge transfer of ∼1.4 (1) electrons from the Mg atoms to the B-atom network. The calculated electric-field gradients at nuclear positions are in good agreement with experimental NMR values. The anharmonic displacement of the B atoms is also discussed. Calculations of the electron density by tight-binding linear muffin-tin orbital (TB-LMTO) and full-potential non-orthogonal local orbital (FPLO) methods confirm the results of the reconstruction from X-ray diffraction; for example, a charge transfer of 1.5 and 1.6 electrons, respectively, was found.

Original languageEnglish
Pages (from-to)575-583
Number of pages9
JournalActa Crystallographica Section B: Structural Science
Volume59
Issue number5
DOIs
Publication statusPublished - 2003 Oct 1
Externally publishedYes

Fingerprint

Orbital calculations
Tin
Carrier concentration
X ray diffraction
Atoms
Charge transfer
Electrons
Electric fields
Nuclear magnetic resonance
magnesium boride
Single crystals
Fluxes

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

Features of the electron density in magnesium diboride : Reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations. / Tsirelson, V.; Stash, A.; Kohout, M.; Rosner, H.; Mori, H.; Sato, S.; Lee, S.; Yamamoto, Ayako; Tajima, S.; Grin, Yu.

In: Acta Crystallographica Section B: Structural Science, Vol. 59, No. 5, 01.10.2003, p. 575-583.

Research output: Contribution to journalArticle

Tsirelson, V. ; Stash, A. ; Kohout, M. ; Rosner, H. ; Mori, H. ; Sato, S. ; Lee, S. ; Yamamoto, Ayako ; Tajima, S. ; Grin, Yu. / Features of the electron density in magnesium diboride : Reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations. In: Acta Crystallographica Section B: Structural Science. 2003 ; Vol. 59, No. 5. pp. 575-583.
@article{52f45583bcff4e15bbda24fd9b8f882f,
title = "Features of the electron density in magnesium diboride: Reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations",
abstract = "Features of the electron density in MgB2 reconstructed from room-temperature single-crystal X-ray diffraction intensities using a multipole model are considered. Topological analysis of the total electron density has been applied to characterize the atomic interactions in magnesium diboride. The sharedtype B - B interaction in the B-atom layer reveals that both σ and π components of the bonding are strong. A closed-shell-type weak B - B π interaction along the c axis of the unit cell has also been found. The Mg - B closed-shell interaction exhibits a bond path that is significantly curved towards the vertical Mg-atom chain ([110] direction). The latter two facts reflect two sorts of bonding interactions along the [001] direction. Integration of the electron density over the zero-flux atomic basins reveals a charge transfer of ∼1.4 (1) electrons from the Mg atoms to the B-atom network. The calculated electric-field gradients at nuclear positions are in good agreement with experimental NMR values. The anharmonic displacement of the B atoms is also discussed. Calculations of the electron density by tight-binding linear muffin-tin orbital (TB-LMTO) and full-potential non-orthogonal local orbital (FPLO) methods confirm the results of the reconstruction from X-ray diffraction; for example, a charge transfer of 1.5 and 1.6 electrons, respectively, was found.",
author = "V. Tsirelson and A. Stash and M. Kohout and H. Rosner and H. Mori and S. Sato and S. Lee and Ayako Yamamoto and S. Tajima and Yu Grin",
year = "2003",
month = "10",
day = "1",
doi = "10.1107/S0108768103012072",
language = "English",
volume = "59",
pages = "575--583",
journal = "Acta Crystallographica Section B: Structural Science",
issn = "0108-7681",
publisher = "International Union of Crystallography",
number = "5",

}

TY - JOUR

T1 - Features of the electron density in magnesium diboride

T2 - Reconstruction from X-ray diffraction data and comparison with TB-LMTO and FPLO calculations

AU - Tsirelson, V.

AU - Stash, A.

AU - Kohout, M.

AU - Rosner, H.

AU - Mori, H.

AU - Sato, S.

AU - Lee, S.

AU - Yamamoto, Ayako

AU - Tajima, S.

AU - Grin, Yu

PY - 2003/10/1

Y1 - 2003/10/1

N2 - Features of the electron density in MgB2 reconstructed from room-temperature single-crystal X-ray diffraction intensities using a multipole model are considered. Topological analysis of the total electron density has been applied to characterize the atomic interactions in magnesium diboride. The sharedtype B - B interaction in the B-atom layer reveals that both σ and π components of the bonding are strong. A closed-shell-type weak B - B π interaction along the c axis of the unit cell has also been found. The Mg - B closed-shell interaction exhibits a bond path that is significantly curved towards the vertical Mg-atom chain ([110] direction). The latter two facts reflect two sorts of bonding interactions along the [001] direction. Integration of the electron density over the zero-flux atomic basins reveals a charge transfer of ∼1.4 (1) electrons from the Mg atoms to the B-atom network. The calculated electric-field gradients at nuclear positions are in good agreement with experimental NMR values. The anharmonic displacement of the B atoms is also discussed. Calculations of the electron density by tight-binding linear muffin-tin orbital (TB-LMTO) and full-potential non-orthogonal local orbital (FPLO) methods confirm the results of the reconstruction from X-ray diffraction; for example, a charge transfer of 1.5 and 1.6 electrons, respectively, was found.

AB - Features of the electron density in MgB2 reconstructed from room-temperature single-crystal X-ray diffraction intensities using a multipole model are considered. Topological analysis of the total electron density has been applied to characterize the atomic interactions in magnesium diboride. The sharedtype B - B interaction in the B-atom layer reveals that both σ and π components of the bonding are strong. A closed-shell-type weak B - B π interaction along the c axis of the unit cell has also been found. The Mg - B closed-shell interaction exhibits a bond path that is significantly curved towards the vertical Mg-atom chain ([110] direction). The latter two facts reflect two sorts of bonding interactions along the [001] direction. Integration of the electron density over the zero-flux atomic basins reveals a charge transfer of ∼1.4 (1) electrons from the Mg atoms to the B-atom network. The calculated electric-field gradients at nuclear positions are in good agreement with experimental NMR values. The anharmonic displacement of the B atoms is also discussed. Calculations of the electron density by tight-binding linear muffin-tin orbital (TB-LMTO) and full-potential non-orthogonal local orbital (FPLO) methods confirm the results of the reconstruction from X-ray diffraction; for example, a charge transfer of 1.5 and 1.6 electrons, respectively, was found.

UR - http://www.scopus.com/inward/record.url?scp=2442680674&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=2442680674&partnerID=8YFLogxK

U2 - 10.1107/S0108768103012072

DO - 10.1107/S0108768103012072

M3 - Article

VL - 59

SP - 575

EP - 583

JO - Acta Crystallographica Section B: Structural Science

JF - Acta Crystallographica Section B: Structural Science

SN - 0108-7681

IS - 5

ER -