Stability and electronic sensitivity of CunM (M = Co, Mn, Pd, Au and V; n = 3-8) nanoclusters towards HCOOH molecule: a computational study.

The stability, electronic and magnetic properties of the Cu_n+1 and Cu_nM (M = Co, Mn, Pd, Au and V; n = 3-8) nanoclusters were investigated using the PW91PW91/LANL2DZ/-311G(d,p) level of theory. The electronic sensitivity of these clusters towards the formic acid (FA) has also been evaluated. The results obtained show that the doping of the Cu_n+1 with Co, Mn, Pd, Au or V atom has strongly altered their electronic properties. The interaction of HCOOH molecule over the CunMclusters exhibits that the most favourable adsorption site for the molecule is the metal atom dopant, and the calculated adsorption energies (Eads) range from -113.4 to -436.0 kJ mol^-1, indicating a great chemisorption between both species. The values of ΔH and ΔG of the formed complexes by the adsorption of the HCOOH onto the Cu_nM clusters are found to be negative, indicating that the adsorption process is regarded as exothermic and thermodynamically realisable at room temperature. The results reveal also that the Cu_nV and Cu_nAu clusters have the greatest sensitivity towards the HCOOH molecule in comparison with the other clusters, suggesting that the two clusters could be proposed as high-performance clusters for the detection of HCOOH molecule. [ABSTRACT FROM AUTHOR]