Competition between elastic and chemical effects in the intermixing of Co and Ag on Rh(111)

Journal of Chemical Sciences

Madhura Marathe¹  Shobhana Narasimhan1¹  Mighfar Imam¹ 

[1] Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Bangalore 560 064$$

关键词: Surface alloys;    reduced coordination;    magnetism;    strain.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

We have performed ab initio density functional theory calculations to investigate the formation energy and the effects of low dimensionality and reduced coordination on the magnetic properties of pseudomorphically grown monolayers of Co-Ag surface alloys on a Rh(111) substrate. We find that if such an alloy could form, its magnetic moment would be considerably enhanced relative to that of bulk Co. However, we also find that its formation is energetically disfavoured against phase-segregated forms; this can be mainly attributed to the high `chemical’ cost of forming Ag-Co bonds. Trends in the variation of magnetic moment with alloy composition are largely consistent with the Stoner argument.

【 授权许可】

Unknown