Title of article
First-principles studies on bonding mechanism at Ni/X bimetallic interfaces (X=Ta, W, Re and Ru)
Author/Authors
Yang، نويسنده , , Zongxian and Wu، نويسنده , , Ruqian، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2000
Pages
9
From page
36
To page
44
Abstract
The atomic structures and bonding mechanism of Ni/X [X=Ta(110), W(110), Re(0001) and Ru(0001)] bimetallic surfaces have been studied using the local-density full-potential linearized augmented plane-wave (FLAPW) method with the atomic force approach. The strength of the overlayer–substrate bonding decreases in the sequence Ta>W>Re>Ru, which agrees with the thermal desorption mass spectroscopy results of Rodriguez et al. Charge polarization induced in the nickel layer by the substrate plays the key role in determining or altering the electronic and chemical properties of the nickel overlayer and the bonding of the bimetallic systems.
Keywords
Ab initio quantum chemical methods and calculations , Metal–metal interfaces , Surface electronic pheromena (work function , Surface potential , Surface states , ect.) , surface structure , morphology , roughness and topography
Journal title
Surface Science
Serial Year
2000
Journal title
Surface Science
Record number
1688907
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