Theoretical investigations of the CO adsorption on ZnF₂ surfaces

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• 作者：Zeinab Kaawar ; ^{kaawarzeinab@zedat.fu-berlin.de} ; Carsten Mü ; ller ; Beate Paulus
• 关键词：DFT with dispersion correction ; Periodic LMP2 ; CO adsorption ; ZnF2 surfaces ; Lewis acidity
• 刊名：Surface Science
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：656
• 期：Complete
• 页码：48-53
• 全文大小：363 K
• 卷排序：656

文摘

Periodic calculations at B3LYP and LMP2 levels for CO adsorption on ZnF2 surfaces. Adsorption energies, adsorption structures and vibrational frequency shifts for CO at full and half coverage. Interaction of adsorbed CO molecules significant for full coverage.