DFT Calculation of Clusters of Ba and 0 atoms and theRaman spectra of Barium Peroxide

摘要

We calculate the vibrational frequencies of clusters of atoms from the first principles by using the density functional theory in the local-density approximation. We are also able to calculate the electronic binding energy. We have made clusters of Ba_nO_m (n=1-5,m=1-4) atoms and have determined the bond lengths, vibrational frequencies as well as intensities in each case. We find that the peroxide cluster Ba0_2 occurs with the 0-0 vibrational frequency at 836.3 cm~(-1). We also find that a glass net work occurs in the material which explains the vibration at 67 cm~(-1). The calculated values agree with those measured from the Raman spectra of barium peroxide and Ba-B-oxide glass.