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
the order is found to be almost reversed in C-O bond lengths in both the ases as depi ted in Fig. 2. In addition, it is also found from the ee tive Mulliken harge (
qCO) in CO mole ule provided in Table I, that maximum ele tron population is transferred from the arbon atoms of the host C2X to arbon of CO, on luding C most a tive site for the CO intera tion. In Table II, we report the results based on the al ula- tions of ondensed Fukui fun tion (CFF) analyses. From the optimization s heme, it is found that arbon atom of
C2X
luster is most a tive site for CO intera tion and the fa t is, however, not supported for all the ases. For ex- ample, in ase of C2Na, HOMO is able to produ e the highest f−
A value for the C (0.57e) atom, (at B3LYP/6-