Theoretical study for exohydrogenates of small fullerenes C_(28) approx C_(40)

摘要

In this article the structure and electronic properties of small fullerene structures C_(28), C_(32), C_(36), C_(40), and 24 exohydrogenates of them, were studied by employing the quantum-chemistry ab initito method. Calculations show that the stability order of addition hydrogen to carbon cage for carbon sits is: 5:5:5 > 6:5:5 > 5:6:6 > 6:6:6 We suggest that this implies the vertex of triplet pentagons of the small carbon cage is an activation site for addition. This article also discussed geometrical and electronic factors in influence of hydrogenates stability.