Carbyne trefoil knots - are they stable enough to exist?

• Autorzy: Dobrowolski, J.Cz. , Mazurek, A.P.
• Języki publikacji: EN

Abstrakty

EN

The structure and stability of non-linear carbon clusters of carbyne type was estimated based on ab initio quantum mechanical calculations. Both the cyclic (cacarbynes) and knotted (knocarbynes) trefoil structure of closed polycarbon chains, containing up to 84 carbon atoms, were considered. Comparison of the calculated spectral properties (IR, (13)C NMR) with those of C60 fullerene provide the basis for experimental identification of Cn cyclic and knotted structures as may have implication for interstellar dust spectroscopy.

Słowa kluczowe

EN

PERIODIC HARTREE-FOCK; hydrogen chloride; band structure; density of states; AB INITIO 1234; ALLOTROPE; calculations; carbon; CARBYNE; cluster; 13C NMR; hydrocarbon; IR; isomer; knot; KNOCARBYNE; TOPOLOGICAL; TREFOIL

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1593-1603
• Opis fizyczny: Bibliogr. 77 poz. tab.

Twórcy

autor

Dobrowolski, J.Cz.

autor

Mazurek, A.P.

• Industrial Chemistry Research Institute 8 Rydygiera Street 01-793 Warsaw Poland