Abstract
Endohedral and substitutional doping of phosphorous atom in C 60 skeleton to yield P@C 60 and PC 59 systems in doublet state are investigated by using AM1 (UHF) type semi-empirical quantum chemical calculations. Energetically both of them are stable but highly endothermic structures. However, in the case of substitutional doping the size of P atom may be a major drawback for PC 59 system.
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