在层状材料上生长三维金属晶体时的晶体结构和形状选择:MoS2 上的铁

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-05-22 DOI:10.1016/j.susc.2024.122522
Dapeng Jing , Yong Han , Marek Kolmer , Michael C. Tringides , James W. Evans
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引用次数: 0

摘要

在 MoS2 或其他弱粘附层状材料上沉积过程中,受支撑的三维金属团簇或晶粒的成核和生长可能会产生不同的生长形状,甚至产生不同于块状金属的晶体结构。在 MoS2 上沉积铁时,扫描电子显微镜(SEM)和原子力显微镜(AFM)的观察结果显示了三种不同的晶粒形状。通过与包含现实的 Fe-MoS2 界面结构的原子论结构模型进行比较,我们得出以下结论:具有倾斜{100}侧刻面的三角形 fcc(111) 金字塔;具有倾斜{100}侧刻面的 bcc(110) A 型帐篷;以及具有垂直{100}和{110}侧刻面的 bcc(110) 介面。以下是不同结构的晶簇和晶粒的竞争性形成过程:(i) 沉积开始时形成的小纳米团簇表现出便利的通量动力学,允许对不同晶体结构和形状进行采样;(ii) 足够的通量意味着采样结构的玻尔兹曼分布,因此不同结构的共存是由这些结构的相似能量决定的;(iii) 生长中的团簇会达到一个阈值尺寸,在该尺寸之上,重组的特征时间尺度会超过团簇生长的特征时间尺度。此后,正如较大晶体的成像所显示的那样,晶簇被锁定在特定的晶体结构和形状上。尽管根据块体能量学,fcc(111) 金字塔比 bcc(111) 金字塔的能量低,但有利的表面和界面能量使它们更适合较小的尺寸。
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Crystal structure and shape selection in the growth of 3D metallic crystallites on layered materials: Fe on MoS2

Nucleation and growth of supported 3D metal clusters or crystallites during deposition on MoS2, or on other weakly-adhering layered materials, can potentially produce diverse growth shapes, and even crystal structures differing from the bulk metal. For Fe deposition on MoS2, SEM and AFM observations reveal three distinct crystallite shapes. By comparison with atomistic structure models incorporating realistic Fe-MoS2 interface structures, we conclude that these are: triangular fcc(111) pyramids with sloped {100} side facets; bcc(110) A-frame tents with sloped {100} side facets; and bcc(110) mesas with vertical {100} and {110} side facets. The following picture is proposed for the competitive formation of clusters and crystallites with different structures: (i) small nanoclusters formed at the onset of deposition exhibit facile fluxional dynamics allowing sampling of different crystal structures and shapes; (ii) sufficient fluxionality implies a Boltzmann distribution of sampled structures, and thus coexistence of different structures follows from the demonstrated similar energies for those structures; (iii) growing clusters reach a threshold size above which the characteristic time scale for restructuring exceeds that for cluster growth. Thereafter, clusters are locked-in to a specific crystal structure and shape as revealed by imaging of larger crystallites. Despite a penalty for fcc(111) over bcc(111) pyramids based on bulk energetics, favorable surface and interface energies makes them preferable for smaller sizes.

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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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