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(A–C) show the molecular orbital LUMO, HOMO, and the DOS of BNNS, while (D-F) show the molecular orbital LUMO, HOMO, and the DOS of PP-BNNS, respectively. The HOMO and LUMO of BNNS are located largely around the B and N atoms. Similarly, the HOMO of PP-BNNS is largely located around the PP fragment while the LUMO is located around the BN rings surrounding the PP fragment.
