A density-functional study on the atomic geometry and adsorption of the Cu(100) c(2×2)/N Surface

Tao, Xinyong; Tan, Manqing; Zhang, Xinxin; Chen, Wenbin; Chen, Xin; Shang, Xuefu

doi:10.1016/j.susc.2006.06.032

Cited by 16 publications

(6 citation statements)

References 33 publications

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“…Our calculated value for the relaxation of the first and second layers with respect to the bulk Cu (d 12 ) of (-1.56%) corresponding to a small reduction comparative to bulk. This value is lower than previous DFT-GGA calculations 19,40 and lower than the experimental data 41 . Also, our predicted relaxation of the second and third layers with respect to the bulk Cu (d 23 ) of (+1.02%) is higher than the experimental value of (+0.5%), 41,42 and are in a good agreement with previous DFT-GGA calculations (+1%) 19 and (+0.9%).…”

Section: Analysis Of Clean Cu(100) Surfacecontrasting

confidence: 73%

“…Also, our predicted relaxation of the second and third layers with respect to the bulk Cu (d 23 ) of (+1.02%) is higher than the experimental value of (+0.5%), 41,42 and are in a good agreement with previous DFT-GGA calculations (+1%) 19 and (+0.9%). 40 For Cu (100) surface, there are three possible sites for gas adsorption, outlined as T (top site on the upper Cu atom), H (Hollow site between four top Cu atoms) and B (bridge site between two top Cu atoms) as noted in Fig. 1.…”

Section: Analysis Of Clean Cu(100) Surfacementioning

confidence: 99%

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Interaction of Bromine with Cu(100) surface: adsorption and thermodynamics stability study

Marashdeh

Saraireh

Elrashidi

et al. 2023

Preprint

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Ab initio atomistic thermodynamics adapted using density functional theory and to study the effect of Bromine (Br) chemisorption on the Cu(001) surface is with coverage (0.11, 0.25, 0.5, 0.75 and 1) ML. H site with coverage of 0.25ML is the most preferred site followed by B site with the order of stability of (H > B > T). The majority of Br atoms stable at B site. Significant structural changes are observed for the first layer’s Cu atoms. For instance, for the bridge (B) site with coverage \(\ge 0.5\)ML, one of the Cu atoms moves from first to second layer, For the hollow H(0.75 and 1) ML and H(0.75 and 1) ML configurations; two Br’s layers thin film are produced on the top of the slab. The substitutional adsorption modes are stable for coverages from 0.25ML up to 2ML. Under ultrahigh-vacuum conditions, the free energies of different Br/Cu(110) structures as a function of Bromine chemical potential are calculated, these calculated energies showed that the bridge site is the most stable for coverages of 1/9ML, whereas the bridge and hollow configurations are the most stable at 1/4ML coverage. Thermodynamics insights provided herein shall be instrumental to underpin bromine interaction with Cu surfaces in applications related to environmental chemistry as in the thermal recycling of e-waste.

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Section: Analysis Of Clean Cu(100) Surfacecontrasting

confidence: 73%

Section: Analysis Of Clean Cu(100) Surfacementioning

confidence: 99%

Interaction of Bromine with Cu(100) surface: adsorption and thermodynamics stability study

Marashdeh

Saraireh

Elrashidi

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…In these situations, the surface state model is usually used to describe the friction charge state, which can be investigated by the work function test and theory analysis. [42][43][44] For example, when the electron-occupied surface state of dielectric A was higher than the electron-unoccupied surface state of dielectric B, electron transfer occurred aer they came into contact with each other, wherein electrons were transferred from A to B, as shown in Fig. 8b.…”

Section: Surface Statementioning

confidence: 99%

“…In these situations, the surface state model is usually used to describe the friction charge state, which can be investigated by the work function test and theory analysis. 42–44…”

Section: Influencing Factors Of Tribocatalysismentioning

confidence: 99%

Tribocatalysis mechanisms: electron transfer and transition

Tong

Shi

et al. 2023

J. Mater. Chem. A

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“…The atomic relaxations of Pt (111) surface in this work are agree well with all the existing calculations and experiments both quantitatively and qualitatively. By the way, the surface expansion of Pt (111) surface is in contrast to Cu (111), Ag (111), and Ni (111) surface [30], which relax slightly inwards [31] and where the Mulliken charge is slightly positive in the outermost layer [28]. The surface energy of Pt (111) surface is obtained from the total-energy calculations of bulk platinum and the relaxed Pt (111) surface.…”

Section: Calculated Properties Of Clean Pt (111) Surfacementioning

confidence: 99%

The STM Images of Pt (111) (<img src="http://latex.codecogs.com/gif.latex?\sqrt{3}\times&space;\sqrt{3}" title="\sqrt{3}\times \sqrt{3}" />)R30&deg;/CO Surface by DFT Calculations

Hui-Xian¹

2012

AMPC

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In this work we have performed total-energy calculations of the chemisorption properties and STM images of Pt (111) ( × 33 )R30˚/CO surface by using the density functional theory (DFT) and the projector-augmented wave (PAW) method. The calculations show that carbon monoxide molecule (CO) adsorbs on FCC site in the Pt (111) ( × 3 3 )R30˚ surface is energetically favored by the GGA-PBE XC-functional, this is in agreement with most of the theoretical calculations which is using different XC-functional at the most. However, these results strongly conflicted with the existing experiments. Actually the calculated workfunction for the FCC adsorption is quite different from the experiments while the atop one is in good agreement with experiments. We speculate that the atop adsorption for ( × 3 3 )R30˚/CO is favorable for the adsorption case at the most. Furthermore, we have calculated the scanning tunneling microscopy (STM) images for both adsorption geometries and suggest that there should be existed remarkable differences in the STM images. The present work provides a faithful criterion accounting for the local surface geometry in Pt (111) ( × )R30˚/CO surface from surface workfunctions and STM images instead of total-energy calculations. 3 3 Keywords: Pt (111) ( × )R30˚/CO Surface; STM Image; Chemisorption 3 3 [11]. Using density-functional theory (DFT) method, most of the calculations [12] have admitted that the FCC sites are the most stable adsorption sites. The different view-

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A density-functional study on the atomic geometry and adsorption of the Cu(100) c(2×2)/N Surface

Cited by 16 publications

References 33 publications

Interaction of Bromine with Cu(100) surface: adsorption and thermodynamics stability study

Interaction of Bromine with Cu(100) surface: adsorption and thermodynamics stability study

Tribocatalysis mechanisms: electron transfer and transition

The STM Images of Pt (111) (<img src="http://latex.codecogs.com/gif.latex?\sqrt{3}\times&space;\sqrt{3}" title="\sqrt{3}\times \sqrt{3}" />)R30&deg;/CO Surface by DFT Calculations

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A density-functional study on the atomic geometry and adsorption of the Cu(100) c(2×2)/N Surface

Cited by 16 publications

References 33 publications

Interaction of Bromine with Cu(100) surface: adsorption and thermodynamics stability study

Interaction of Bromine with Cu(100) surface: adsorption and thermodynamics stability study

Tribocatalysis mechanisms: electron transfer and transition

The STM Images of Pt (111) (&lt;img src=&quot;http://latex.codecogs.com/gif.latex?\sqrt{3}\times&amp;space;\sqrt{3}&quot; title=&quot;\sqrt{3}\times \sqrt{3}&quot; /&gt;)R30&amp;deg;/CO Surface by DFT Calculations

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The STM Images of Pt (111) (<img src="http://latex.codecogs.com/gif.latex?\sqrt{3}\times&space;\sqrt{3}" title="\sqrt{3}\times \sqrt{3}" />)R30°/CO Surface by DFT Calculations