Density Functional Study on the Hydrogenation of Phosphorus Oxides: Structural, Electronic, and Spectral Properties

Based on density functional theory (DFT), the geometric structures of PO m H n (1 ≤ m ≤ 5, 1 ≤ n ≤ 3) clusters are optimized, and their relative stability, electronic and spectral properties are calculated systematically. It is found that the H atoms in the clusters are more likely to combine with O atoms to form hydroxyl groups except PO 3 H. Due to the stronger bonding, the average binding energy, energy gap and stability of the clusters is relatively higher. All the clusters are polar molecules, with PO 4 H 3 having the smallest dipole. The electronic properties of PO m H n clusters are related to the geometric structure and m value, especially the phosphate clusters show the highest electronic stability. The infrared and Raman spectra of PO m H n clusters have more vibration peaks at m = 3 and 4, both showing relatively high infrared and Raman activities.