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 PbnAun (n=2-12) clusters: a DFT study
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对 PbnAun (n=2-12) 团簇的结构、相对稳定、电子和气体传感特性的理论见解：DFT 研究
DOI：
10.1039/c7ra09286e
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发表时间：
2017-01-01
期刊：
影响因子：
3.9
通讯作者：
Liu, Dachun
中科院分区：
文献类型：
--
作者：
Li, Gaofeng;Chen, Xiumin;Liu, Dachun
近年来，金基簇因其在纳米技术中的潜在应用而引起了人们的极大兴趣。本文利用密度泛函理论和标量相对论赝势系统地研究了phbnaun （n = 2-12）团簇的结构、相对稳定性、电子和气敏特性。计算了phbnaun （n = 2-12）簇的基态结构、平均结合能、离解能、二阶能差、HOMO-LUMO间隙和平均Mulliken电荷。结果表明，PbnAun （n = 4、6和8）簇相对稳定。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，通过研究CO或NO分子在PbnAun （n = 4,6和8）团簇上的吸附，发现CO或NO分子可以在PbnAun （n = 4,6和8）团簇上进行高灵敏度的化学吸附，并且电荷从PbnAun （n = 4,6和8）团簇转移到气体分子上。根据电导率分析，PbnAun （n = 4、6和8）簇可作为CO和NO分子检测的潜在气体传感器。
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.