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The stability, electronic and magnetic properties of the Cu n + 1  and Cu n M (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 Cu n M clusters 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 Δ H  and Δ G  of the formed complexes by the adsorption of the HCOOH onto the Cu n M 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 n V and Cu n Au 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.

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