Quantum chemical study of transition metal chromium-phosphorous binary clusters CrP4+ and CrP8+

The possible geometrical structures and relative stability of transition metal chromium-phosphorous clusters CrP4+ and CrP8+ are explored by means of density functional theory (DFT) quantum chemical a calculations (B3LYP). The most stable geometrical structure of CrP4+ and CrP8+ are obtained. The conclusion may be used to explain the relative laser photodissociation experiment.