ZAHEDI, EHSAN; PANGH, ABDOLHAKIM; GHORBANPOUR, HAMED - In: Surface Review and Letters (SRL) 22 (2015) 01, pp. 1550005-1
Interaction of CO and NO molecules by different orientations on (BN)n=3-5 clusters have been studied at the B3LYP/6-311+G* level of theory. Total electronic energies have been corrected for geometrical counterpoise (gCP) and dispersion (D3) energies at the B3LYP/6-31G* level. Formation of a new...