Jahn-Teller effects in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msubsup><mml:mi mathvariant="normal">C</mml:mi><mml:mn>60</mml:mn><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:math>cation undergoing<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>D</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mi>h</mml:mi></mml:mrow></mml:msub></mml:math>distortion

Hands, Ian D.; Diery, W.A.; Bates, C A; Dunn, J L

doi:10.1103/physrevb.76.085426

Cited by 8 publications

(4 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The z-components of the electronic state for all points in a group are the same, and the results for all members in a group are related to each other by rotations about the z-axis by 2π/5, 2π/3 and π respectively. A similar analysis can be performed for the D 2h points using the pictorial representation of their positions in figure 1 of [16]. The results are also shown in table 1.…”

Section: Surface Interactions In General Termsmentioning

confidence: 72%

See 1 more Smart Citation

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C⁻₆₀

2012

View full text Add to dashboard Cite

Using scanning tunnelling microscopy (STM), it is possible to observe detailed structure of the molecular orbitals (MOs) of fullerene anions C − 60 . However, understanding the experimental observations is not straightforward because of the inherent presence of Jahn-Teller (JT) interactions, which (in general) split the MOs in one of a number of equivalent ways. Tunnelling between equivalent distortions means that any observed STM image will be a superposition of images arising from the individual configurations. Interactions with the surface substrate must also be taken into account. We will show how simple ideas involving a symmetry analysis and Hückel molecular orbital theory can be used to understand observed STM images without need for the more usual but more complicated density functional calculations. In particular, we will show that when the fullerene ion is adsorbed with a pentagon, hexagon or double-bond facing the surface, STM images involving the lowest unoccupied molecular orbital (LUMO) can be reproduced by adding together just two images of squares of components of the LUMO, in ratios that depend on the strength of the JT effect and the surface interaction. It should always be possible to find qualitative matches to observed images involving any of these orientations by simply looking at images of the components, without doing any detailed calculations. A comparison with published images indicates that the JT effect in the C − 60 ion favours D 3d distortions.

show abstract

Section: Surface Interactions In General Termsmentioning

confidence: 72%

“…There are six D 5d minima which, following [13], we label A to F, and ten D 3d minima which we label a to j. There are also 15 D 2h points at the centres of the C-C double bonds, which we will label A-O as in [16].…”

Section: Jt Interactionsmentioning

confidence: 99%

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C⁻₆₀

2012

View full text Add to dashboard Cite

show abstract

“…Due to its high point group symmetry, the degeneracy of the highest occupied molecular orbitals (HOMOs) is as high as five-fold, giving rise to one of the most involved JT effects in positively charged C 60 . Toward the understanding of the JT effect of C n+ 60 cations, spectroscopic [3][4][5] and theoretical [6][7][8][9][10][11][12][13] investigations have been piled up. Recently, confirmation of the presence of C + 60 in interstellar materials 14,15 renewed the interest in C 60 cations and bursted various spectroscopic and theoretical investigations on C + 60 and related systems [16][17][18][19][20][21] .…”

Section: Introductionmentioning

confidence: 99%

First principles study of the vibronic coupling in positively charged C$_{60}^+$

Huang,

Liu

2019

Preprint

View full text Add to dashboard Cite

The orbital vibronic coupling parameters for C + 60 are derived by using density functional theory calculations with hybrid B3LYP functional. The obtained parameters tend to be stronger than the estimates within local density approximation. Based on the obtained coupling parameters, the static Jahn-Teller effects of C + 60 are analyzed. The present coupling parameters enable us to analyze the dynamical Jahn-Teller effect of C + 60 and that of excited C 60 in combination with the parameters for C − 60 .

show abstract

“…Once again, this complication can be dealt with, especially if we are interested in numerical results only (see e.g. [49,50]). Unsurprisingly, in light of the coarseness of our method of simulation, this is another aspect of the problem that will be neglected here.…”

Section: A Review Of Jahn-teller Effects In Discrete Fullerene Systemsmentioning

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Jahn-Teller effects in theC602+cation undergoingD2hdistortion

Cited by 8 publications

References 23 publications

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C⁻₆₀

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C⁻₆₀

First principles study of the vibronic coupling in positively charged C$_{60}^+$

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

Contact Info

Product

Resources

About

Jahn-Teller effects in theC602+cation undergoingD2hdistortion

Cited by 8 publications

References 23 publications

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C−60

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C−60

First principles study of the vibronic coupling in positively charged C$_{60}^+$

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

Contact Info

Product

Resources

About

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C⁻₆₀

Manifestation of dynamic Jahn–Teller distortions and surface interactions in scanning tunnelling microscopy images of the fullerene anion C⁻₆₀