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首页> 外文期刊>RSC Advances >Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of PbnAun (n = 2–12) clusters: a DFT study
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Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of PbnAun (n = 2–12) clusters: a DFT study

机译：关于Pb n n Au n （< em> n = 2–12）聚类：DFT研究

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摘要

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.
机译：最近，基于金的簇因其在纳米技术中的潜在应用而引起了极大的兴趣。此处，Pb n Au n <的结构，相对稳定，电子和气体传感特性/ em> （ n = 2-12）聚类是使用密度泛函理论和标量相对论伪势进行系统研究的。 Pb n 的基态结构，平均结合能，解离能，二阶能差，HOMO-LUMO间隙和平均Mulliken电荷计算了Au n （ n = 2-12）簇。结果表明，Pb n Au n >（ n = 4、6和8）个群集比其相邻群集更稳定。此外，基于Mulliken电荷分析，电荷总是从Pb原子转移到Au原子。此外，通过对CO或NO分子吸附到Pb n Au n 上的研究 （ n = 4、6和8）簇，发现CO或NO分子可以高灵敏度地化学吸附在那些簇上，并且电荷从Pb n Au n （ n = 4、6和8）聚集到气体分子上。根据电导率分析，Pb n Au n （ n = 4、6和8）簇可以用作CO和NO分子检测中的潜在气体传感器。

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