Geometric Stability, Electronic Structure and Reactivity of Pt4 Cluster Supported on Defective Graphene
作者： Ya-Nan Tang , Cheng-Gang Li , Wei-Guang Chen , Xian-Qi Dai
DOI: 10.1080/10584587.2015.1029843
关键词:
摘要: The geometric stability, electronic structure and magnetic properties of the Pt4 clusters on graphene substrates are investigated using first-principles methods. It is found that defective with a single vacancy defect (SV-graphene) have larger binding energies than pristine graphene. different position SV sites can modulate stability clusters. provide more transferred electrons to SV-graphene exhibit positively charged, which helps weaken CO adsorption. results would be important for understanding adsorption behavior metal
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