Surface Geometry of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="bold">C</mml:mi><mml:mn>60</mml:mn></mml:msub></mml:math>on Ag(111)

Li, H.I.; Pussi, Katariina; Hanna, Kelly; Wang, L.-L.; Johnson, Duane D.; Cheng, Hai‐Ping; Shin, Heekeun; Curtarolo, Stefano; Moritz, Wolfgang; Smerdon, J. A.; McGrath, R.; Diehl, Renee D.

doi:10.1103/physrevlett.103.056101

Cited by 127 publications

(85 citation statements)

References 39 publications

(49 reference statements)

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“…Most other papers look at a monolayer ͑or more͒ of C 60 molecules rather than isolated molecules. A hexagonal face is found to be facing the substrate by Li et al 6 on an Ag͑111͒ surface and Hashizume et al 7 on a Cu͑111͒ surface. Likewise, Silien et al 2 report that the majority of molecules on Cu͑111͒ bond with a hexagon down.…”

Section: Introductionmentioning

confidence: 96%

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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: Introductionmentioning

confidence: 96%

“…This is accomplished using the method outlined by Chancey and O'Brien. 17 The technique involves diagonalizing an icosahedral crystal field of the form V icos = 231z 6 Table I. They are labeled according to their transformation properties, so, for example, the irrep.…”

Section: Pentagon-prone C 60 Moleculesmentioning

confidence: 99%

Calculation of images of orientedC60molecules using molecular orbital theory

2010

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“…Particularly the determination of lattice parameters with the geometric LEED theory is increasingly used in the study of organic layers, not least because I (V )-analysis (intensity versus accelerating voltage) is often difficult for medium sized and large molecules at present. 1 Yet, the highest possible accuracy of LEED instruments is typically not reached due to the neglect of systematic errors which can actually be accounted for. In certain cases, for instance, when the superposition of spots ascertains a commensurate registry, 2 or when the absence of specific diffraction spots suggests special symmetry properties, 3 the epitaxial matrix (and hence the unit cell parameters) may be given with a better confidence level than what would generally be achievable without such helpful specifics.…”

Section: Introductionmentioning

confidence: 99%

Determination and correction of distortions and systematic errors in low-energy electron diffraction

Helgert

Meißner

Zwick

et al. 2013

Review of Scientific Instruments

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We developed and implemented an algorithm to determine and correct systematic distortions in low-energy electron diffraction (LEED) images. The procedure is in principle independent of the design of the apparatus (spherical or planar phosphorescent screen vs. channeltron detector) and is therefore applicable to all device variants, known as conventional LEED, micro-channel plate LEED, and spot profile analysis LEED. The essential prerequisite is a calibration image of a sample with a well-known structure and a suitably high number of diffraction spots, e.g., a Si(111)-7×7 reconstructed surface. The algorithm provides a formalism which can be used to rectify all further measurements generated with the same device. In detail, one needs to distinguish between radial and asymmetric distortion. Additionally, it is necessary to know the primary energy of the electrons precisely to derive accurate lattice constants. Often, there will be a deviation between the true kinetic energy and the value set in the LEED control. Here, we introduce a method to determine this energy error more accurately than in previous studies. Following the correction of the systematic errors, a relative accuracy of better than 1% can be achieved for the determination of the lattice parameters of unknown samples.

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“…45,46 . DFT-LDA calculations have been shown to describe well the C 60 /metal interfaces, to explain successfully the puzzle in work function change on noble metal surfaces after C 60 adsorption, 32,33 and to predict the energetics of the surface reconstructions induced by C 60 , 20,21 and even the different orientations of C 60 at the single vacancy on Ag(111) and Au(111) . 25 To estimate the van der Waals (vdW) interaction in the system 38,47 , DF1-optPBE has been used to check key results.…”

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confidence: 99%

“…C 60 can eject different number of substrate atoms and generate vacancies of different sizes, i.e., a single vacancy on Al, 17,18 Pt, 19,20 Ag, 21,22 and Au [23][24][25] (111) surfaces while a seven-atom nanopit on Cu(111) 26,27 . Here using density functional theory 28,29 are linear combinations generated from these two phases for 1.20ML < θ < 1.33ML, as θ is increased gradually.…”

mentioning

confidence: 99%