Strong Bonding of Single C<sub>60</sub> Molecules to (1 × 2)-Pt(110):  an STM/DFT Investigation

Casarin, Maurizio; Forrer, Daniel; Orzali, Tommaso; Petukhov, M.; Sambi, Mauro; Tondello, Eugenio; Vittadini, Andrea

doi:10.1021/jp071783e

Cited by 18 publications

(41 citation statements)

References 34 publications

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“…5͑b͒ can also be compared to highresolution STM images and corresponding densityfunctional-theory ͑DFT͒ simulations of C 60 on a Pt͑110͒ surface in Fig. 10͑A͒ of Casarin et al 15 The geometry of Casarin et al's results is not quite the same as ours with a hexagon rotated slightly from the center of the image ͑an orientation which these authors call M1, as shown in their Fig. 3͒.…”

Section: Orbital Pictures and Stm Simulationsmentioning

confidence: 79%

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Calculation of images of orientedC60molecules using molecular orbital theory

2010

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Using Hückel molecular-orbital theory, images are created to represent the electron distributions expected for a C 60 molecule adsorbed on a substrate. Three different orientations of the C 60 molecule on the substrate are considered. The effect of the interaction of the molecule with the substrate is treated purely from the basis of symmetry using group theoretical methods. The resulting electron distributions are then used to generate idealized images which represent how the molecule may appear when observed in a scanning tunneling microscope ͑STM͒ experiment. Comparison is made with STM images appearing in the literature. It is found that the more complicated ab initio methods usually employed to simulate STM images are not required in order to match observed results. Furthermore, we find that an unequivocal identification of the orbitals responsible for a given STM image cannot be made from analysis of the STM image alone.

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Section: Orbital Pictures and Stm Simulationsmentioning

confidence: 79%

“…7 Single C 60 molecules on a Pt͑111͒ surface are found to reside in a fourfold site. 15 In this paper, we will consider the case where C 60 is subject to a local field of C 6v symmetry, as this is the highest of the allowed symmetries. However, extension to sites of lower symmetry is readily accomplished if required.…”

Section: B Surface Interactionsmentioning

confidence: 99%

Calculation of images of orientedC60molecules using molecular orbital theory

2010

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“…On the other hand, it has been well established in numerous combined STM and DFT studies on individual and monolayer C 60 how the intramolecular resolution relates to the azimuthal orientation of the molecules on a variety of different surfaces, 6,8,11,[32][33][34][35][36][37][38] and so this aspect of the molecular bonding can be readily obtained.…”

Section: Introductionmentioning

confidence: 99%

Orientation of individualC60molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations

Larsson¹,

Elliott²,

Greer³

et al. 2008

Phys. Rev. B

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Density functional theory ͑DFT͒ and low-temperature scanning tunneling microscopy ͑STM͒ have been combined to examine the bonding of individual C 60 molecules on Cu͑111͒. Energy-resolved differentialconductance maps have been measured for individual C 60 molecules adsorbed on a Cu͑111͒ surface by means of low-temperature STM, which are compared to and complemented by theoretically computed spectral images. It has been found that C 60 chemisorbs with a six-membered ring parallel to the surface at two different Cu͑111͒ binding sites that constitute two exclusive hexagonal sublattices. On each sublattice, C 60 is bonded in one particular rotational conformer, i.e., C 60 molecules bind to the Cu͑111͒ surface in two different azimuthal orientations differing by 60°depending on which sublattice the binding site belongs to. The binding conformation of C 60 and its orientation with regard to the copper surface can be deduced by this joint experimentaltheoretical approach. Six possible pairs of C 60 configurations on three different Cu surface binding sites have been identified that fulfil the requirements of the two sublattices and are consistent with all experimental and theoretical data. Theory proposes that two of these configuration pairs are most likely. We have found that DFT does not get the binding energy between rotational conformers in the correct order. We also report two different C 60 monolayers on Cu͑111͒: one with alternating orientations of neighboring molecules at low temperature and the other with ͑4 ϫ 4͒ structure after annealing above room temperature.

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“…The problem of charge transfer from metals to C 60 molecules adsorbed on their surfaces has been addressed by several authors using both experimental [16,17,18,19] and theoretical approaches [15,20,21]. A (non-exhaustive) summary of their results is given in Table 1, which also lists the work functions of the substrates involved.…”

Section: Charge Transfermentioning

confidence: 99%

Jahn–Teller Effects in Molecules on Surfaces with Specific Application to C60

Hands

Dunn

Rawlinson

et al. 2009

Springer Series in Chemical Physics

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A note on versions:The version presented here may differ from the published version or from the version of record. If you wish to cite this item you are advised to consult the publisher's version. Please see the repository url above for details on accessing the published version and note that access may require a subscription. Abstract Scanning tunnelling microscopy (STM) is capable of imaging molecules adsorbed onto surfaces with sufficient resolution as to permit intramolecular features to be discerned. Therefore, imaging molecules subject to the Jahn-Teller (JT) effect could, in principle, yield valuable information about the vibronic coupling responsible for the JT effect. However, such an application is not without its complications. For example, the JT effect causes subtle, dynamic distortions of the molecule; but how will this dynamic picture be affected by the host surface? And what will actually be imaged by the rather slow STM technique? Our aim here is to present a systematic investigation of the complications inherent in JT-related STM studies, to seek out possible JT signatures in such images and to guide further imaging towards identification and quantification of JT effects in molecules on surfaces. In particular, we consider the case of surface-adsorbed C 60 ions because of their propensity to exhibit JT effects, their STM-friendly size and because a better understanding of the vibronic effects within these ions may be important for realisation of their potential application as superconductors.

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Strong Bonding of Single C₆₀ Molecules to (1 × 2)-Pt(110): an STM/DFT Investigation

Cited by 18 publications

References 34 publications

Calculation of images of orientedC60molecules using molecular orbital theory

Calculation of images of orientedC60molecules using molecular orbital theory

Orientation of individualC60molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations

Jahn–Teller Effects in Molecules on Surfaces with Specific Application to C60

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Strong Bonding of Single C60 Molecules to (1 × 2)-Pt(110): an STM/DFT Investigation

Cited by 18 publications

References 34 publications

Calculation of images of orientedC60molecules using molecular orbital theory

Calculation of images of orientedC60molecules using molecular orbital theory

Orientation of individualC60molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations

Jahn–Teller Effects in Molecules on Surfaces with Specific Application to C60

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Product

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Strong Bonding of Single C₆₀ Molecules to (1 × 2)-Pt(110): an STM/DFT Investigation