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

Abstract

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 Cu_nM clusters exhibits that the most favourable adsorption site for the molecule is the metal atom dopant, and the calculated adsorption energies (E_ads) 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.

KEYWORDS:

• adsorption
• Cu_nm (M = Co, Mn, Pd, Au and V) clusters
• DFT
• sensitivity performances

Disclosure statement

No potential conflict of interest was reported by the author(s).