PURPOSE: To make it possible to decide possibility of existence of substitution type fulleren by simulation without using experiments by specifying binding energy of elements constituting the substitution type fulleren.

CONSTITUTION: A substitution type fulleren satisfying the formula E1≥E2-0.1(eV/ atom) in the relationship between binding energy E1 of the formula and binding energy E2 of C60 when the constitutent elements are A, B, C... and numbers of these elements are x, y, z... in the substitution type fulleren of the formula. In determining combination of constituent elements of the substitution type fulleren of the formula and numbers of constituent elements, these elements are determined by large-small relationship between binding energy of the formula and binding energy. The combination of constituent elements of substitution type fulleren having binding state and electron state remarkably different from and numbers of constituent elements can be determined by the above means.