我們使用第一原理模型去研究單層石墨烯於強烈的基板效應下，與鉍元素的吸附系統的幾何及電子性質。我們模擬的系統組成為：四層的基板、皺褶的緩衝層、微變形的單層石墨烯。並以基態能量、鉍吸附能、及鉍原子間交互作用，包含不同高度、交互作用的原子距離、吸附位置，去研究原子的吸附排列情形。鉍元素形成的六角陣列是由緩衝層和石墨烯之間的交互作用所主導。再進一步加溫到能克服50meV的位能障礙後，將產生以三角形和四邊形的奈米團簇。模擬的最穩定及亞穩結構結果和電子穿隧顯微鏡的觀察是相符的。且於態密度圖中，顯示出相對於費米能上的有限值，與掃描式電子穿隧所獲得的電導圖一致。

Graphene has huge potential in electricity devices. The electric properties has been studied for years. At this study, our group tried to estimate how the substrate affects the adsorption atoms properties and comparing to experiments. We use first principle and density functional theory (DFT), with PAW pseudo-potentials. The results can explain the bismuth adsorption on silicon carbide preference distribution at room temperature well, and the atom number of a single cluster after thermal annealing.

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