Figure 6
From: An extended cluster expansion for ground states of heterofullerenes
Energy predicted by ExCE versus DFT calculated energy. (a) The predicted and DFT calculated energies for C55B5 isomers. The putative ground state and the isomer with the 2nd lowest energy for C55B5 are denoted by (1, 7, 11, 24, 27) and (1, 7, 11, 32, 35), respectively. The ground state of C55B5 reported previously23 is marked as (1, 7, 18, 51, 59). (b) The predicted and the DFT calculated energies for C54B6 isomers. The ground state and the isomer with the 2nd lowest energy for C54B6 are denoted by (1, 6, 11, 18, 24, 27) and (1, 7, 11, 16, 24, 36), respectively. The two points marked as (1, 6, 9,12, 15, 18) and (1, 6 11, 18, 27, 31) represent the reported ground states by Chen21 and Garg23, respectively.
