DFT Calculation of Clusters of Ba and O atoms and the Raman spectra of Barium Peroxide
Abstract
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 BanOm(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 BaO2 occurs with the O-O 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.
- Publication:
-
4th Asian Physics Symposium - An International Symposium
- Pub Date:
- December 2010
- DOI:
- 10.1063/1.3537895
- Bibcode:
- 2010AIPC.1325..194R
- Keywords:
-
- density functional theory;
- Raman spectra;
- adhesion;
- impurities;
- 71.15.Mb;
- 78.30.Er;
- 33.15.Fm;
- 71.55.Ak;
- Density functional theory local density approximation gradient and other corrections;
- Solid metals and alloys;
- Bond strengths dissociation energies;
- Metals semimetals and alloys