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Cu adhesion on tantalum and ruthenium surface: Density functional theory study
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10.1063/1.3369443
/content/aip/journal/jap/107/10/10.1063/1.3369443
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/10/10.1063/1.3369443

Figures

Image of FIG. 1.
FIG. 1.

Structures of bcc Ta unit cell and HCP Ru primitive cell.

Image of FIG. 2.
FIG. 2.

Structures of Ta(110) and Ru(0001) surfaces. (a) Top view of Ta(110) surface, (b) side view of Ta (110) surface, (c) top view of Ru(0001) surface, and (d) side view of Ru(0001) surface.

Image of FIG. 3.
FIG. 3.

The adsorption energy of Cu on Ta(110) and Ru(0001) surfaces with different Cu coverage.

Image of FIG. 4.
FIG. 4.

Calculated electron density difference between (a)Cu atom and Ta atoms and (b)Cu atom and Ru atoms.

Image of FIG. 5.
FIG. 5.

Calculated electron density difference of Cu adsorption on Ta(110) (left side) and Ru(0001) surface (right side) with (a) and (b) 1/2 Cu coverage; (c) and (d) 3/4 Cu coverage; and (e) and (f) a full Cu layer coverage.

Image of FIG. 6.
FIG. 6.

The adsorption energy of Cu on Ta(110) and Ru(0001) surfaces with different Cu layers and different arrangements: Cu arranged on Ta(110) in bcc stacking (labeled as Ta) and in fcc stacking (labeled as ), Cu arranged on Ru(0001) in HCP stacking (labeled as Ru) and in fcc stacking (labeled as ).

Image of FIG. 7.
FIG. 7.

Optimized Ta(110) surface structure with (a) O doped, (b) N doped, and Ru(0001) surface structures with (c) O doped; and (d) N doped. The red and green spheres denote oxygen and nitrogen atoms, respectively.

Image of FIG. 8.
FIG. 8.

(a) Optimized structure of single Cu layer adsorbed on 50% Ru doped surface; (b) The adsorption energy of Cu adlayer on Ta(110) surface and Ru doped Ta(110) surface covered with different Cu atom layers and different arrangements: Cu arranged on Ta(110) in fcc stacking (labeled as ), and Cu arranged on Ru doped Ta(110) in bcc stacking (labeled as RuTa) and in fcc stacking (labeled as ); and (c) The electron density difference of single Cu adlayer on Ru doped Ta(110) surface.

Image of FIG. 9.
FIG. 9.

Structures of Cu adsorption on doped Ta(110) surface with full Cu coverage. (a)The top view before optimization, , ; (b) The top view after optimization, , , ; (c) The side view before optimization; and (d) The side view after optimization.

Tables

Generic image for table
Table I.

Calculated and experimental lattice constants of bulk Ta and Ru.

Generic image for table
Table II.

The adsorption energy of a single Cu atom adsorbed on different sites of Ta(110) surface. The top views of different Cu adsorbed surface models are presented in the second row.

Generic image for table
Table III.

The adsorption energy of a single Cu atom adsorbed on different sites of Ru(0001) surface. The top views of different Cu adsorbed surface models are presented in the second row.

Generic image for table
Table IV.

The adsorption energy of Cu adsorbed on pure and N or O doped Ta(110) and Ru(0001) surfaces with a full Cu coverage.

Generic image for table
Table V.

The formation energy of Cu tetramer on pure Ta(110) and Ru(0001) surfaces, Ta(110) surface with impurities [Ta(110)-] and Ru(0001) surface with impurities [Ru(0001)-], the O atom is enlarged in Ru(0001) surface model for clear visibility.

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/content/aip/journal/jap/107/10/10.1063/1.3369443
2010-05-26
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Cu adhesion on tantalum and ruthenium surface: Density functional theory study
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/10/10.1063/1.3369443
10.1063/1.3369443
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