English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Solid state electronic structure of Ba3C60 — A model approach

Böhm, M. C., Schedel-Niedrig, T., Werner, H., Schlögl, R., & Schulte, J. (1996). Solid state electronic structure of Ba3C60 — A model approach. Solid State Communications, 98(5), 463-468. doi:10.1016/0038-1098(95)00752-0.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Böhm, Michael C.1, 2, Author           
Schedel-Niedrig, Thomas3, Author           
Werner, Harald3, Author           
Schlögl, Robert3, Author           
Schulte, Joachim2, Author
Affiliations:
1Fritz Haber Institute, Max Planck Society, ou_24021              
2Institut für Physikalische Chemie, Physikalische Chemie III, Technische Hochschule Darmstadt, Petersenstr. 20, D-64287 Darmstadt, Germany, ou_persistent22              
3Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              

Content

show
hide
Free keywords: -
 Abstract: The band structure of Ba3C60 has been modeled by a crystal orbital (CO) formalism of the intermediate neglect of differential overlap (INDO) type. The fulleride crystallizes in a novel A15 structure with three crystallographically non-equivalent alkaline-earth atoms in the unit cell. The symmetry of the space group is Pm3n. To define the underlying unit cell for the CO calculations, two formula units are necessary. A finite band gap is predicted for the fulleride system, a theoretical result which is in line with the resistivity maximum observed in alkaline-earth fullerides with three donor atoms per C60 soccerball. The alkaline-earth atoms are essentially monovalent and hybridize strongly with the π-type functions of the C60 network. The Ba-to-C60 charge transfer (CT) is responsible for an almost perfect alignment between formal CC “double” and “single” bonds. The nature of the Ba-C interaction is discussed on the basis of covalent and ionic two-center energies.

Details

show
hide
Language(s): eng - English
 Dates: 1995-06-191995-11-061996-05
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/0038-1098(95)00752-0
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Solid State Communications
  Abbreviation : Solid State Commun.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: New York : Pergamon
Pages: 6 Volume / Issue: 98 (5) Sequence Number: - Start / End Page: 463 - 468 Identifier: ISSN: 0038-1098
CoNE: https://pure.mpg.de/cone/journals/resource/954925445695