Theoretical study for exohydrogenates of small fullerenes C-28 similar to C-40
- 化学化工－已发表论文 
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 initio method. Calculations show that the stability order of addition hydrogen to carbon cage for carbon site is: [GRAPHICS] 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. (C) 1999 Elsevier Science B.V. All rights reserved.