Change search
ReferencesLink to record
Permanent link

Direct link
The structure and bonding of Ni3Sn
KTH, Superseded Departments, Chemistry.
KTH, Superseded Departments, Chemistry.
Show others and affiliations
2002 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, Vol. 340, no 02-jan, 167-172 p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure of Ni3Sn was calculated at ab initio levels for the crystal structure of the low-temperature modification of Ni3Sn refined upon data of single-crystal X-ray diffractometry (P6(3)/mmc, a=5.2950(7), c=4.247(1) Angstrom R=0.0288). The calculations were made with the use of fixed Gaussian (CRYSTAL98 software) and energy-dependent (Stuttgart TB-LMTO-ASA software) basis sets. Difference electron charge density maps were analysed and compared with that of a hypothetical hcp Ni in order to understand bonding in Ni3Sn. It was found that bonding in Ni3Sn has multicentre character with Ni-Sn interaction stronger than Ni-Ni one.

Place, publisher, year, edition, pages
2002. Vol. 340, no 02-jan, 167-172 p.
Keyword [en]
transition metal compound, crystal structure, electronic band structure, X-ray diffraction, electronic-structure, elements, pseudopotentials, intermetallics, space
URN: urn:nbn:se:kth:diva-21617ISI: 000176206700029OAI: diva2:340315
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Fischer, AndreasKloo, Lars A.
By organisation
In the same journal
Journal of Alloys and Compounds

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 206 hits
ReferencesLink to record
Permanent link

Direct link