תקציר
The energy of icosahedral C60x- anions are calculated for 1 ≤ x ≤ 10 by means of the Roothaan open shell theory modified to take account of the icosahedral point group symmetry. The volume π electron approximation is used. It is shown that the energies of C60x- can be fitted by a quadratic dependence on x similar to that used for atomic ions. The influence of the crystalline field on C60x- in the alkali-doped crystals is estimated analytically by evaluation of the Madelung constants. As a whole the obtained data on the relative stability of the various crystalline phases correspond well to the results obtained by Fleming et al. (Nature, 352 (1991) 701).
שפה מקורית | אנגלית |
---|---|
עמודים (מ-עד) | 269-275 |
מספר עמודים | 7 |
כתב עת | Journal of Molecular Structure: THEOCHEM |
כרך | 283 |
מספר גיליון | C |
מזהי עצם דיגיטלי (DOIs) | |
סטטוס פרסום | פורסם - יולי 1993 |
פורסם באופן חיצוני | כן |