Adsorption energies and bond lengths of adatoms at surfaces simulated by clusters

Geschke, D.; Fritzsche, S.; Sepp, W.‐D.; Fricke, B.; Varga, S.; Anton, J.

doi:10.1103/physrevb.62.15439

Cited by 13 publications

(7 citation statements)

References 18 publications

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“…We have already tested this cluster approach on simpler systems successfully. The adsorption of a single Na and Ba atom at the Na(110) and the Ba(110) surface, respectively, have been studied [7]. The results were reasonable and encouraged us to apply our method to the more complex system widely used in catalytic processes: the adsorption of CO on a Pt(111) surface.…”

Section: Introductionmentioning

confidence: 79%

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Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach

et al. 2001

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We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a platinum ͑111͒ surface. A four-component relativistic density-functional method was applied to account for a proper description of the strong relativistic effects. A limited number of atoms in the framework of a cluster approach is used to describe the surface. Different adsorption sites are investigated. We found that CO is preferably adsorbed at the top position.

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Section: Introductionmentioning

confidence: 79%

“…The platinum cluster consists of 13 atoms: Pt 13(7,6). Solid curve is obtained with B88 exchange and BP86 correlation potential and dotted curve is obtained with PW91 exchange and correlation potential.FIG.…”

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confidence: 99%

Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach

et al. 2001

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“…However, despite these limitations, BMCs show promise due to their approaching the sizes and SA:V(surface area:volume) ratios of nano-clusters (a key asset), in addition to being able to most accurately reproduce the structure and dynamics of interfaces as well as surface, edge and corner sites, where reactivity and materials properties originate. Recent works employing BMC approaches have shown success for modelling adsorption of single atoms (sodium, barium, and copper) on Na(110), Ba(110) and Cu (100) surface respectively, 74 nuclear quadrupole coupling constant in glasses, 75 surface electronic structure of Titanium Carbide, Vanadium Carbide, and Titanium Nitride. 76 This encouraged us to initiate characterisation and comparison of PBC and BMCs, of anorthite glass in addition to exploring BMCs for cement formation at glass interfaces.…”

Section: Introductionmentioning

confidence: 99%

Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study

Tian

Mahmoud

Cozza

et al. 2016

Journal of Non-Crystalline Solids

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Periodic and molecular cluster models are presented for anorthite (CaAl 2 Si 2 O 8), a cement forming glass with desirable thermal and mechanical properties also tested in dental applications. Both the crystalline and amorphous structures were characterised by ab initio molecular dynamics and found to be in good agreement with experiment. Additional investigations of the elongation and fracture of the glass were also made. The recovery of material properties signaled the failure of the periodic method to generate acceptable fracture surfaces to model cement forming-sites. Isolated molecular cluster models of anorthite (300 atoms) and hydrated anorthite were therefore investigated with electronic structure methods and showed sound structural matches with the traditional periodic structures. The equilibrated clusters were used to develop cement models, through binding of short acid oligomers to selected Al-centres, simulating the glass-polymer interface. Overall, the anorthite glass structures emerging from periodic and cluster models were in close agreement. Results suggest that bare molecular cluster models represent an alternative avenue for accurately investigating amorphous systems, providing more realistic descriptions of edge and corner sites, as well as as interfaces.

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“…Our first approach to simulate bulk and surface properties was to use full-relativistic cluster calculations and to look for the convergence with increasing cluster size [10,11]. Due to computer time and memory this procedure very quickly reaches its practical limit.…”

Section: Introductionmentioning

confidence: 99%

Cluster-embedding method to simulate large cluster and surface problems

Jacob

Fricke

Anton

et al. 2001

The European Physical Journal D

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In order to describe processes which are localized on a surface or inside the bulk of a solid, molecular calculations of an inner cluster may be adequate as long as the effect of the outer environment is taken into account via an embedding-method. Using a relativistic density functional method for the self-consistent cluster calculation we have developed a new cluster-embedding scheme here. As an example we have studied the adsorption of Al on an Al(100) surface and we get significant agreement with different methods. This indicates that this embedding-method is reliable enough to simulate an unlimited solid.

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Adsorption energies and bond lengths of adatoms at surfaces simulated by clusters

Cited by 13 publications

References 18 publications

Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach

Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach

Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study

Cluster-embedding method to simulate large cluster and surface problems

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