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. 2018 Nov 12;47(48):17243–17256. doi: 10.1039/c8dt03628d

Table 1. Optimized P–B distances (Å), BE binding energies (eV) and band bap of various BH3 adducts of pyramidal P donors. In the case of phosphorene Pn, different BH3 surface coverages have been considered.

Model P–B dist. BE Band gap
(CH3)3P·BH3 1.91 –1.61
P3P·BH3 1.96 –1.15
Pn·0.031(BH3) 2.00 –0.60 2.32
Pn·0.062(BH3) 2.00 –0.58 2.42
Pn·0.125(BH3) 2.02 –0.51 2.61
Pn·0.250(BH3) 1.98/2.11 –0.46 2.70
P4·BH3 2.08 –0.32