A low-energy electron diffraction study of the Pd{0 0 1}c(2 × 2)-Mn adsorbed system

Tian, Decheng; Lin, R.F.; Jona, F.; Marcus, P. M.

doi:10.1016/0038-1098(90)90477-s

Cited by 39 publications

(10 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Hence surface B corresponds well with the experimental segregation of Mn 6 and with the LEED results. 11 In this study, we have therefore focused on the adsorption of NO on surface B (Figure 1a,c). For the (111) terminations, all planes are equivalent in the bulk with a nominal Pd 3 Mn composition and a bulk termination structure has been considered as a model (cf.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd₃Mn (100) and (111) Surfaces

et al. 2001

View full text Add to dashboard Cite

We present total energy and N−O stretching frequency calculations for the low-coverage adsorption of NO on palladium−manganese Pd3Mn (100) and (111) surfaces, on the basis of density-functional theory periodic calculations. A complete description of all the different adsorption sites and corresponding N−O vibrations is given and a theoretical interpretation of the experimental IR spectra is proposed. On both Pd3Mn (100) and (111) surfaces, the highly coordinated vertical adsorption sites are always energetically favored. The atop adsorption on the surface manganese atom is also a stable site. On Pd3Mn (100), a new horizontal dibridge site is reported. The adsorption on these palladium−manganese alloy surfaces is weaker than the adsorption on the pure corresponding palladium surfaces. The anharmonic N−O stretching frequencies on the Pd3Mn surfaces are shifted by 60−100 cm-1 toward the lower frequencies by comparison with the pure palladium surfaces. The weakening of the adsorption strength and the global shift for the N−O frequencies has been correlated with the presence of the surface manganese atoms, which play a predominant role for the electronic interactions between the magnetic NO molecule and the alloy periodic surface. An interpretation of the alloying effect on the strength of the N−O bond and the NO adsorption is proposed on the basis of a qualitative Mulliken population analysis. The empty states on the surface manganese atoms are responsible for an increased electron-transfer toward NO, and hence of the smaller vibrational frequency on the alloy compared to pure Pd. Indeed these empty states interact with the π*NO and push it below the Fermi level, resulting in a transfer from the “surface electron reservoir” toward the π*NO molecular orbital.

show abstract

Section: Methodsmentioning

confidence: 99%

“…The manganese segregation on the palladium-manganese alloy surface has been studied by LEED. 11 The authors show that annealing of Mn films deposited on Pd (100) produces a Pd 3 Mn surface alloy with the Cu 3 Au structure. The surface of this alloy consists of a mixed 50-50 layer of Mn and Pd in a p(2×2) checkerboard like configuration.…”

Section: Introductionmentioning

confidence: 99%

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd₃Mn (100) and (111) Surfaces

et al. 2001

View full text Add to dashboard Cite

show abstract

“…Early total energy calculations have shown that the corrugation 12 of the c(2ϫ2)MnCu/Cu(100) surface alloy layer is due to the formation of a large magnetic moment of the Mn atoms. Meanwhile, a significant number of additional c(2ϫ2) MnX/X surface alloys have been found, i.e., XϭCu(110), 13 Co͑100͒, 14 Ni͑100͒, 15 Pd͑100͒, 16 and Ag͑100͒. [17][18][19] A recent set of scanning tunneling microscopy ͑STM͒ studies [20][21][22] confirmed the existence of a c(2ϫ2) surface unit cell, although only one chemical component of the surface alloy was imaged ͑for a typical STM image, see Fig.…”

Section: Introductionmentioning

confidence: 98%

“…It is a substitutional surface alloy that forms a checkerboard type arrangement of Mn and Cu atoms of one monolayer ͑ML͒ thickness. The atomic structure is characterized by a considerable atomic corrugation ͑Mn buckles outward by 16.6% of the Cu interlayer distance, which corresponds to 0.3 Å͒ in the ordered surface alloy layer. Interesting enough, no ordered bulk alloy exists for the Cu-Mn system.…”

Section: Introductionmentioning

confidence: 99%

Interpreting STM images of the MnCu/Cu(100) surface alloy

et al. 2000

View full text Add to dashboard Cite

c(2ϫ2)MnCu/Cu (100) is an ordered two-dimensional surface alloy that exhibits a checkerboard arrangement of Mn and Cu atoms on the Cu͑100͒ surface. Mn buckles outwards by 0.3 Å with respect to Cu and in all previous scanning tunneling microscopy ͑STM͒ experiments only one chemical species was imaged which was assumed to be Mn. We analyze the STM results by first-principles calculations based on the densityfunctional theory and show that Cu rather than Mn is imaged, while indeed Mn is imaged as single Mn impurities at Cu͑100͒. We explain this result in terms of the formation of Mn states bridging over the Cu atoms. These Mn states are characteristic for Mn in a c(2ϫ2)MnCu surface alloy. Missing Mn atoms break this bridging bond and the surrounding Cu atoms are imaged as depressions.

show abstract

“…[15][16][17][18][19][20][21] In addition, studies of 3d-metal overlayers on noble metals have shown that Mn adopts in-plane antiferromagnetic ͑AF͒ structure on ͑001͒ surfaces of Cu, Ag, Au, Pt, and Pd. [23][24][25][26] The magnetic properties of Mn are very important for the stabilization of a new class of materials, i.e., ordered two-dimensional magnetic alloys where no ordered bulk alloys exist. The case of surface alloy is very interesting, because Mn displays a high magnetic moment as well as an outward relaxation that reduces the atomic coordination, and thus enhances the magnetic moment.…”

Section: Introductionmentioning

confidence: 99%

Antiferromagnetic polarization at Mn/V(001) interfaces

et al. 2004

View full text Add to dashboard Cite

The magnetic map of a few Mn monolayers on V͑001͒ substrates is investigated by ab initio densityfunctional theory within a generalized gradient approximation. We have found that a perfect layer-by-layer growth of the Mn film on V͑001͒ is unstable against interdiffusion between Mn and V at the interface. The magnetic ground states found in the range of 1-3 monolayers ͑ML͒ of Mn present layered antiparallel couplings with high magnetic moments at the surface Mn atoms (ϳ3 B ). A buried Mn ML is shown to be more stable than the Mn monolayer on the V͑001͒ surface and the 2-ML MnV/V͑001͒ surface ordered alloy. A buried alloy, i.e., V/Mn-V/V͑001͒, is also found more stable as compared to clustering Mn buried ML in V͑001͒, and to a clean V͑001͒ surface, whereas the surface ordered alloy is instable against the Mn overlayer and clean V͑001͒ surface. As for the effect of magnetism on the stability of a monolayer with respect to a bilayer, we show that the formation energy sign changes from the paramagnetic to the spin-polarized case.

show abstract

A low-energy electron diffraction study of the Pd{0 0 1}c(2 × 2)-Mn adsorbed system

Cited by 39 publications

References 11 publications

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd₃Mn (100) and (111) Surfaces

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd₃Mn (100) and (111) Surfaces

Interpreting STM images of the MnCu/Cu(100) surface alloy

Antiferromagnetic polarization at Mn/V(001) interfaces

Contact Info

Product

Resources

About

A low-energy electron diffraction study of the Pd{0 0 1}c(2 × 2)-Mn adsorbed system

Cited by 39 publications

References 11 publications

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd3Mn (100) and (111) Surfaces

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd3Mn (100) and (111) Surfaces

Interpreting STM images of the MnCu/Cu(100) surface alloy

Antiferromagnetic polarization at Mn/V(001) interfaces

Contact Info

Product

Resources

About

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd₃Mn (100) and (111) Surfaces

Alloying Effects on N−O Stretching Frequency: A Density Functional Theory Study of the Adsorption of NO on Pd₃Mn (100) and (111) Surfaces