Ordering of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Anisotropic Surfaces

Klyachko, Dimitri; Dm, Chen

doi:10.1103/physrevlett.75.3693

Cited by 54 publications

(40 citation statements)

References 9 publications

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“…Some workers in this field have obtained results which imply that the molecule is physisorbed [2][3][4] whilst the results of others show chemisorption [5][6][7][8][9][10]. A few ab-initio theoretical calculations have been carried out [11][12][13] but these have all used pre-assumed structures, created by placing fullerenes above the substrate and ignoring any structural rearrangement caused by the interaction between the fullerene and the silicon surface.…”

Section: Introductionmentioning

confidence: 99%

“…However these calculations did give the site between the four surface dimers as the favoured position for the fullerene to adsorb. At room temperature it is found experimentally that the majority of C 60 molecules are situated over the silicon surface dimer trench, with the centre of the molecule sited between four dimers, [4,8,17] C 60 's are observed on top of the dimer rows only after heating the substrate.…”

Section: Introductionmentioning

confidence: 99%

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

2003

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The possible structures of C 60 on the Si (100) surface have been investigated using ab-initio total energy minimisations. The results show that fullerenes bond to the silicon surface by breaking carbon-carbon double bonds. One electron from the broken bond is contributed to the carbon-silicon bond. The second electron is generally involved in forming a new π-bond within the fullerene cage, or, for the less energetically favourable structures, is delocalised over the surrounding bonds. The carbon-silicon bond formed is primarily covalent with some charge transfer.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2003

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“…The behaviour of the fullerene cages upon silicon is therefore intrinsically very important to the feasibility of such systems and has been studied both computationally [1][2][3][4] and experimentally [5][6][7][8][9][10][11]. Experimental studies have also examined the manipulation of the cage upon the surface by a suitable device, most often a scanning tunnelling microscope (STM) tip [12,13].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of C82 on Si(100)

Frangou¹,

Kenny²,

Sanville³

2008

Surface Science

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The interactions between C 82 molecules and the Si (100) surface have been explored via ab-initio total energy calculations. Configurations which have the cage located within the dimer trench bonded to four dimers (t4) and upon the dimer row bonded to two dimers (r2) have been investigated, as these were found to be most stable for the C 60 molecule. It is found that the interactions between the surface and the C 82 molecule are weaker than for the corresponding configurations for C 60 . The C 82 cage has a far lower symmetry than the C 60 cage and this gives many more unique rotational orientations of C 82 compared with C 60 . We have thus investigated the binding energy when the local area of the C 82 binding to the surface is the same but the cage orientation varies. We show that the binding energy can vary strongly within the configurations investigated. Bader analysis has been used to explain the relative binding energies of the different configurations.

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“…Many studies [6][7][8][9][10][11][12] have been carried out experimentally which show that the C 60 molecule adsorbs in the dimer trench at room temperature, and is only observed above the dimer row when the system is heated. A study of the larger endohedral La@C 82 molecules suggested that the adsorption of an endohedral molecule is similar to that of a fullerene without the presence of an endohedral atom [13].…”

Section: Introductionmentioning

confidence: 99%

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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Ordering ofC60on Anisotropic Surfaces

Cited by 54 publications

References 9 publications

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

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

Adsorption of C82 on Si(100)

Adsorption of N@C60 on Si(100)

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