Author/Authors :
Lee، نويسنده , , K.H. and Eun، نويسنده , , H.M. and Park، نويسنده , , S.S. and Lee، نويسنده , , J.Y. and Cho، نويسنده , , C.K. and Lee، نويسنده , , C.H. and Lee، نويسنده , , S.M. and Lee، نويسنده , , Y.H. and Sun، نويسنده , , X.، نويسنده ,
Abstract :
Seven different regioisomers of C60 trimers with intact cages have been calculated at the empirical tight-binding total energy calculation method. We analyze the atomic structure and energetics of seven different trimers except the sterically demanding cis-1. The trimers are formed by the linkage through a [2+2] cycloaddition. The energies of the trans-3, trans-1, trans-2, trans-4, cis-3 and cis- 2 regioisomers relative to the most stable equatorial regioisomer are 13, 19, 20, 30, 207 and 673 meV, respectively.
