The bonding sites and structure of C60 on the Si() surface

Godwin, P.D.; Kenny, Steven D.; Smith, Roger

doi:10.1016/s0039-6028(03)00074-8

Cited by 42 publications

(67 citation statements)

References 22 publications

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“…When comparing the lengths of the carbon-silicon bonds that are formed between the fullerene cage and the silicon surface, there is good agreement to be found between not only the C 60 and N@C 60 results, but those results found by Godwin et al [14]. There appears to be no pattern concerning differences in bond length between the C 60 and N@C 60 systems of the same configuration.…”

Section: Resultssupporting

confidence: 69%

“…1 and 2, respectively. We have replicated all of the structures identified in [14] and the more stable structures identified in [16].…”

Section: Resultsmentioning

confidence: 88%

“…Previous studies [1,[14][15][16] involving the adsorption of fullerene molecules onto silicon substrates have identified four groups of configurations that the fullerene cage can take upon the surface. In this study we have focused on the two of these groups that produced the most stable structures.…”

Section: Resultsmentioning

confidence: 99%

“…The adsorption of the C 60 molecule onto the Si(100) surface has been extensively studied with density functional theory (DFT) [1,[14][15][16] . As the computing power available to these studies has increased, so has the completeness of the descriptions used for the atoms within the systems.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of N@C60 on Si(100)

2009

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The interactions between C 60 molecules and the Si(100) surface, as well as the interactions between the endohedrally doped N@C 60 molecules and the Si(100) surface have been explored via ab initio total energy calculations. Configurations which have the cage located upon the dimer row bonded to two dimers (r2) and within the dimer trench bonded to four dimers (t4) have been investigated, as these have previously been found to be the most stable for the C 60 molecule. We show that our results for the adsorption of the C 60 molecule upon the Si(100) surface are comparable with previous studies. We have investigated the differences between the adsorption of the C 60 and N@C 60 molecules upon the Si(100) surface and found that there are only minimal differences. Two interesting cases are the r2g and t4d configurations, as they both exhibit differences that are not present in the other configurations. These subtle differences have been explored in-depth. It is shown that the effects on the endohedral nitrogen atom, due to its placement within the fullerene cage, are small. Bader analysis has been used to explore differences between the C 60 and N@C 60 molecules.

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Section: Resultssupporting

confidence: 69%

“…1 and 2, respectively. We have replicated all of the structures identified in [14] and the more stable structures identified in [16].…”

Section: Resultsmentioning

confidence: 88%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adsorption of N@C60 on Si(100)

2009

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“…It has been used extensively to study atoms and molecules on surfaces including the study of a low coverage of cobalt on a silicon surface [40] and the adhesion of Ag and Au atoms and small Ag and Au clusters to graphite surfaces [41,42,43]. Plato was used in the first ab-initio studies of the bonding of C 60 molecules to the Si (100) surface that allowed for atomic relaxation [44,45]. Subsequently it has been used to study the adhesion of C 82 molecules and endohedral C 60 molecules and the interaction between C 60 molecules on the Si (100) surface [46,47,48].…”

Section: Applicationsmentioning

confidence: 99%

Plato: A localised orbital based density functional theory code

Kenny¹,

Horsfield²

2009

Computer Physics Communications

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The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in [1] with extensions to allow highquality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation. Nature of problem: Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces. PACSSolution method: Localised orbital based density functional theory.Restrictions: Tight-binding and density functional theory only, no exact exchange.Unusual features: Both atom centred and uniform meshes available. Can deal with arbitrary angular momenta for orbitals, whilst still retaining Slater-Koster tables for accuracy. Additional comments:Running time: Test cases will run in a few minutes, large calculations may run for several days.

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Molecular Dissociation on the SiC(0001) 3×3 Surface

Sonnet¹,

Stauffer²,

Gille

et al. 2016

ChemPhysChem

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In the framework of density functional theory, the adsorption of the halogenated polycyclic aromatic hydrocarbon 2,11-diiodohexabenzocoronene (HBC-I ) on the SiC(0001) 3×3 surface has been investigated. Nondissociative and dissociative molecular adsorption is considered, and simulated scanning tunneling microscopy (STM) images are compared with the corresponding experimental observations. Calculations show that dissociative adsorption is favorable and reveal the crucial importance of the extended flat carbon core on molecule-surface interactions in dissociative adsorption; the iodine atom-surface interaction is of minor importance. Indeed, removing iodine atoms does not significantly affect the STM images of the central part of the molecule. This study shows that the dissociation of large halogenated polycyclic aromatic hydrocarbon molecules can occur on the SiC surface. This opens up interesting perspectives in the chemical reactivity and functionalization of wide band gap semiconductors.

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The bonding sites and structure of C60 on the Si() surface

Cited by 42 publications

References 22 publications

Adsorption of N@C60 on Si(100)

Adsorption of N@C60 on Si(100)

Plato: A localised orbital based density functional theory code

Molecular Dissociation on the SiC(0001) 3×3 Surface

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