| OCR Text |
Show Hung N Nguyen Senior Chemistry nguyen@mercury.hec. utah.edu THEORETICAL STUDY OF THE ADSORPTION OF O2 ON THE Fs CENTER OF THE McO (100) SURFACE In this work, we present results from using the embedded cluster approach to study the interaction of an oxygen molecule with the oxygen vacancy, also known as the Fs center, of the MgO (100) surface. Geometry optimizations were carried out at the Hartree-Fock level of theory with correction for energies performed at the B3LYP level. Oxygen was found to interact with the elec- Faculty Sponsor: Thanh N.Truong Center for Theoretical Chemistry truong@chemistry.utah.edu trons trapped at the Fs center via a charge-transfer pathway. The binding energy for this interaction is calculated to be -6.30 eV, which indicates a stable binding mode. Also, oxygen was found to adsorb with its molecular axis pointing toward the surface in a tilted orientation as opposed to prior data, which suggest that oxygen adsorbs in a parallel fashion. 66 |
