Issue 72, 2017, Issue in Progress

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
22 Aug 2017
Accepted
17 Sep 2017
First published
25 Sep 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 45432-45441

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

G. Li, X. Chen, Z. Zhou, F. Wang, H. Yang, J. Yang, B. Xu, B. Yang and D. Liu, RSC Adv., 2017, 7, 45432 DOI: 10.1039/C7RA09286E

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