Isolation, structure, and electronic calculations of the heterofullerene salt K6C59N

Science

Volumn 271, Issue 5257, 1996, Pages 1833-1835

  Prassides, Kosmas ^a,b   Keshavarz K , Majid ^a   Hummelen, Jan Cornelis ^a   Andreoni, Wanda ^c   Giannozzi, Paolo ^c,d   Beer, Ernst ^a   Bellavia, Cheryl ^a   Cristofolini, Luigi ^b   González, Rosario ^a   Lappas, Alexandros ^b   Murata, Yasuo ^a   Malecki, Magdalena ^a   Srdanov, Vojislav ^a   Wudl, Fred ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF SUSSEX   (United Kingdom)

^c IBM RESEARCH ZURICH   (Switzerland)

^d SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CRYSTAL ORIENTATION; CRYSTAL STRUCTURE; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; INTERCALATION COMPOUNDS; LATTICE CONSTANTS; MOLECULAR STRUCTURE; SALTS; STOICHIOMETRY; X RAY CRYSTALLOGRAPHY;

BODY CENTERED CUBIC STRUCTURE; DENSITY FUNCTIONAL CALCULATIONS; DENSITY FUNCTIONAL THEORY; HETEROFULLERENE SALT; ISOSTRUCTURAL; LOCAL DENSITY APPROXIMATION;

FULLERENES;

EID: 0030108157     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.271.5257.1833     Document Type: Article

References (14)

1. J. C. Hummelen, B. Knight, J. Pavlovich, R González, F. Wudl, Science 269, 1554 (1995).
2. R. C. Haddon et al , Nature 350, 320 (1991).
3. R. M. Fleming et al , ibid. 352, 787 (1991).
4. K. Tanigaki et al., ibid., p 222.
5. O. Zhou et al., ibid. 351, 462 (1991).
6. W Andreoni, F. Gygi, M Parrinello, Chem. Phys Lett. 190, 159 (1992).
7. W. Andreoni, unpublished results.
8. R. C. Haddon, personal communication.
9. 2 reveal at ambient temperature a mostly amorphous solid with a minority hexagonal (a = 9.97 Å, c = 16 18 Å) crystalline phase (K. Prassides et al , in preparation).
10. Y. Wang, D. Tománek, G. F. Bertsch, R. S. Ruoff, Phys. Rev B 47, 6711 (1993)
11. The material also has a remarkable tendency to self-assemble into large hollow spherical particles, as evidenced by extensive scanning electron microscope and transmission electron microscope studies (9).
12. J. K. Cockcroft, Program PROHL (Birkbeck College, London, 1994).
13. W Andreoni, P. Giannozzi, M. Pamnello, Phys Rev. B 51, 2087 (1994).
14. We thank an anonymous reviewer for bringing (10) to our attention Supported in part by the MRL program of NSF under award DMR-91-23048 and grant DMR-9500888. Financial support was also provided by the Engineenng and Physical Sciences Research Council (UK).