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金原子和二聚体在θ-AlO/NiAl(100)薄膜上的吸附：对θ-AlO薄膜厚度的依赖性。

Adsorption of an Au atom and dimer on a thin θ-AlO/NiAl(100) film: dependence on the thickness of the θ-AlO film.

作者信息

Hsia Ching-Lun, Wang Jeng-Han, Luo Meng-Fan

机构信息

Department of Physics, National Central University 300 Jhongda Road, Jhongli District Taoyuan 32001 Taiwan

Department of Chemistry, National Taiwan Normal University Taipei Taiwan

出版信息

RSC Adv. 2018 Jan 10;8(5):2642-2652. doi: 10.1039/c7ra13081c. eCollection 2018 Jan 9.

DOI:10.1039/c7ra13081c
PMID:35541469
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9077467/
Abstract

With calculations based on density-functional theory (DFT) we investigated the adsorption of a single Au atom and a dimer on thin θ-AlO(001) films supported on NiAl(100). The interaction of the Au adsorbates with the surface was shown to depend on the thickness of the film. The adsorption energy for an Au atom on θ-AlO(001)/NiAl(100) of film thickness ≤four atomic layers was significantly enhanced-over three times that on a bulk θ-AlO(001) surface, and accompanied with a shortened Au-oxide bond and an uplifted Au-binding Al. The strong Au-surface interaction involved a decreased work function of θ-AlO(001)/NiAl(100) and consequently drove charge to transfer from the substrate to the adsorbed Au atom; the charge was transferred from NiAl, through alumina, on monolayer θ-AlO(001)/NiAl(100), but directly from alumina on thicker layers. For an Au dimer, both upright (end-on) and flat-lying (side-on) geometries existed. The flat-lying dimer was preferred on mono- and tri-layer alumina films, having a greater adsorption energy but a weakened Au-Au bond, whereas the upright geometry prevailed for films of other thickness, having a weaker adsorption energy and being less charged, similar to that on a bulk θ-AlO(001) surface. The results imply an opportunity to control the properties and morphologies of metal clusters supported on an oxide film by tuning its thickness.

摘要

基于密度泛函理论（DFT）进行计算，我们研究了单个金原子和金二聚体在负载于NiAl(100)上的θ-AlO(001)薄膜上的吸附情况。结果表明，金吸附质与表面的相互作用取决于薄膜的厚度。当薄膜厚度≤四个原子层时，金原子在θ-AlO(001)/NiAl(100)上的吸附能显著增强，是在块状θ-AlO(001)表面上吸附能的三倍多，同时伴随着金-氧化物键的缩短和金与铝结合的增强。强烈的金-表面相互作用导致θ-AlO(001)/NiAl(100)的功函数降低，从而驱使电荷从衬底转移到吸附的金原子上；在单层θ-AlO(001)/NiAl(100)上，电荷从NiAl通过氧化铝转移，而在较厚的薄膜上则直接从氧化铝转移。对于金二聚体，存在直立（端对端）和平躺（侧对侧）两种几何构型。平躺的二聚体在单层和三层氧化铝薄膜上更受青睐，具有更大的吸附能但金-金键减弱，而直立构型在其他厚度的薄膜上占主导，吸附能较弱且电荷较少，类似于在块状θ-AlO(001)表面上的情况。这些结果意味着通过调节氧化物薄膜的厚度，可以控制负载在其上的金属团簇的性质和形貌。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/35d90dc70b69/c7ra13081c-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/a495562c1b1b/c7ra13081c-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/fb092b7d2a74/c7ra13081c-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/57b71ffc0f40/c7ra13081c-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/0efc80e7bc33/c7ra13081c-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/8c3da17df756/c7ra13081c-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/6cf9a7d890be/c7ra13081c-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/f637d754b5c8/c7ra13081c-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/cdcf9dd595db/c7ra13081c-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/35d90dc70b69/c7ra13081c-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/a495562c1b1b/c7ra13081c-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/fb092b7d2a74/c7ra13081c-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/57b71ffc0f40/c7ra13081c-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/0efc80e7bc33/c7ra13081c-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/8c3da17df756/c7ra13081c-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/6cf9a7d890be/c7ra13081c-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/f637d754b5c8/c7ra13081c-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/cdcf9dd595db/c7ra13081c-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5fc/9077467/35d90dc70b69/c7ra13081c-f9.jpg

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