Atomic structures of Pt nanoclusters on graphene/Pt(111) were investigated with various techniques to probe the surface under ultrahigh-vacuum conditions and with calculations based on density-functional theory. Monolayer graphene was grown on thermal decomposition of ethylene on Pt(111) at 950 K and Pt clusters on the deposition of Pt vapor onto graphene/Pt(111) at 300 K. The graphene had two predominant domains: one had a small angle of rotation between the graphene and the underlying Pt lattice, structurally commensurate with the Pt(111) lattice (G_0°), and the other was rotated about 30° with respect to the Pt lattice (G_30°). G_0° had a slightly corrugated structure, involving tetrahedral hybridization, and a stronger adsorption on Pt(111); in contrast, G_30° was flat and weakly bound to Pt(111) via a van der Waals interaction. The grown Pt clusters were structurally ordered, having a face-centered cubic phase and growing in a (111) orientation, whereas they had correspondingly disparate nucleation modes and rotational configurations on the two major graphene domains. On G_0°, the clusters were smaller and had a narrow size distribution and greater cluster density; they were structurally commensurate with the G_0° lattice (with their [−110] (or [0–11]) axes along direction [1–100] of G_0°). In contrast, on G_30°, the clusters were larger and had an evidently broader size distribution and smaller cluster density; they preferred to rotate by 30° relative to the underlying G_30° lattice. The former is attributed to a strong Pt–G_0° interaction, whereas the latter is only partly attributed to a weak Pt–G_30° interaction; the preferential rotation of Pt clusters on G_30° is governed not only by the graphene lattice, but largely by an indirect interaction between the Pt substrate and the clusters, likely through the charge transferred from the Pt substrate to graphene.

中文翻译：

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Pt（111）上生长的石墨烯负载的Pt纳米簇的原子结构

利用各种技术研究了超高真空条件下石墨烯/ Pt（111）上的Pt纳米簇的原子结构，并基于密度泛函理论进行了计算。单层石墨烯是在950 K下乙烯在Pt（111）上热分解时生长的，而Pt团簇是在300 K下将Pt蒸气沉积到石墨烯/ Pt（111）上而形成Pt团簇。石墨烯具有两个主要区域：一个具有小角度的石墨烯和下面的Pt晶格之间的旋转角度与Pt（111）晶格（G _0°）相称，另一个相对于Pt晶格（G _30°）旋转约30° 。G _0°具有轻微的波纹状结构，涉及四面体杂交，对Pt（111）的吸附更强；相反，G _30°是平坦的，并通过范德华相互作用弱结合到Pt（111）。生长的Pt团簇在结构上是有序的，具有面心立方相并以（111）方向生长，而它们在两个主要的石墨烯域上分别具有不同的成核模式和旋转构型。在G _0°上，团簇较小，具有较窄的尺寸分布和较高的团簇密度。它们在结构上与G _0°晶格（沿G _0°的[1-100]方向具有[−110]（或[0-11]）轴）相对应。相反，在G _30°时，团簇更大，并且具有明显更宽的尺寸分布和更小的团簇密度。他们优选相对于下面的G _30°晶格旋转_30°。前者归因于Pt– G _0°的强相互作用，而后者仅部分归因于Pt– G _30°的弱相互作用。Pt簇在G _30°上的优先旋转不仅由石墨烯晶格决定，而且很大程度上由Pt衬底与簇之间的间接相互作用决定，这很可能是由于电荷从Pt衬底转移到石墨烯而引起的。