Theoretical insight into Cobalt subnano-clusters adsorption on α-Al₂O₃ (0001)

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• 作者：Fen-e. Gao^a ; Jun Ren^a ; ^{jun.ren@nuc.edu.cn} ; Qiang Wang^b ; Debao Li^b ; ^{dbli@sxicc.ac.cn} ; Bo Hou^b ; Litao Jia^b ; Duanlin Cao^a
• 关键词：Cobalt cluster ; DFT ; Al2O3(0001) ; Adsorption ; Nucleation ; Diffusion
• 刊名：Journal of Solid State Chemistry
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：246
• 期：Complete
• 页码：176-185
• 全文大小：1237 K
• 卷排序：246

文摘

The investigation on the structural stability, nucleation, growth and interaction of cobalt cluster Con(n=2–7) on the α-Al2O3(0001) surface by using density functional theory methods has been reported. Energetically, the most favorable adsorption sites were identified and the strongest adsorption energy cluster is the tetrahedral Co4 cluster. On the other hand, the nucleation of Con(n=2–7) clusters on the surface is exothermic and thermodynamically favorable. Moreover, even-odd alternation was found with respect to clusters nucleation as a function of the number of cobalt atoms (for n=1–7). Meanwhile, the Con clusters can be adsorbed on the surface stably owing to the charge transfer from Co atoms to Al and O atoms of the Al2O3 substrate. In addition, we establish the crucial importance of monomer, dimer and trimer diffusion on the surface. The diffusion of the monomer cobalt from Al(3) to O(5) or O(5) to Al(4) site is quite easy on the Al2O3(0001) surface, whereas the diffusion of the Co2 dimer is thermodynamically unfavorable by compared with that of the Co adatom and Co3 trimer.