In Gibb's Ad-Sorption Energies Of C2x, Co
energies of C2X, COand C2XCO lusters respe tively, and hange in Gibb's free energies (dG). It is found that, the ad- sorption energies of C2NaCO, C2MgCO, C2AlCO, C2SiCO lusters are omparatively less than those of C2PCO,
C2PCO, C2ClCO indi ating that the latter lusters inter- a t omparatively more strongly with CO. At all the om- putational levels, it is found that the lusters are having odd number of ele trons, |dG| and |Eads| follow the order of C2PCO (48.16 K al/mol, 2.44 eV) > C2ClCO (43.97
K
al/mol, 2.23 eV) > C2NaCO (30.31 K al/mol, 1.65 eV)
> C2AlCO (25.02 K al/mol, 1.43 eV), whereas, the order follows C2SCO (70.94 K al/mol, 3.44 eV) > C2SiCO (22.20
K
al/mol, 1.31 eV) > C2MgCO (20.96 K al/mol, 1.24 eV) for even number of ele trons, and
C2PCO, C2ClCO indi ating that the latter lusters inter- a t omparatively more strongly with CO. At all the om- putational levels, it is found that the lusters are having odd number of ele trons, |dG| and |Eads| follow the order of C2PCO (48.16 K al/mol, 2.44 eV) > C2ClCO (43.97
K
al/mol, 2.23 eV) > C2NaCO (30.31 K al/mol, 1.65 eV)
> C2AlCO (25.02 K al/mol, 1.43 eV), whereas, the order follows C2SCO (70.94 K al/mol, 3.44 eV) > C2SiCO (22.20
K
al/mol, 1.31 eV) > C2MgCO (20.96 K al/mol, 1.24 eV) for even number of ele trons, and