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Recently, Au-based clusters have been provoking great interest due to their potential applications in nanotechnology. Herein, the structural, relative stable, electronic, and gas sensing properties of PbnAun (n = 2–12) clusters were systematically investigated using density functional theory together with scalar relativistic pseudopotential. The ground state structures, average binding energies, dissociation energies, second order energy differences, HOMO–LUMO gaps, and average Mulliken charges of PbnAun (n = 2–12) clusters were calculated. The results revealing that the PbnAun (n = 4, 6, and 8) clusters are more relatively stable than their neighboring clusters. Furthermore, charges are always transferred from the Pb atoms to Au atoms based on Mulliken charge analysis. Furthermore, through the investigations of CO or NO molecule adsorption onto PbnAun (n = 4, 6, and 8) clusters, it is found that CO or NO molecule can chemisorb on those clusters with high sensitivity, and the charges are transferred from PbnAun (n = 4, 6, and 8) clusters to the gas molecules. According to the analysis of the electric conductivity, PbnAun (n = 4, 6, and 8) clusters can be served as potential gas sensors in CO and NO molecules detection.

rsc advances

Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of Pb<sub>n</sub>Au<sub>n</sub> (n = 2–12) clusters: a DFT study

Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of PbnAun (n = 2–12) clusters: a DFT study

Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of Pb_nAu_n (n = 2–12) clusters: a DFT study