Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory

Leigh, D.F.; Owen, James H. G.; Lee, S.M.; Porfyrakis, Kyriakos; Ardavan, Arzhang; Dennis, T. John S.; Pettifor, D. G.; Briggs, G. Andrew D.

doi:10.1016/j.cplett.2005.08.090

Cited by 15 publications

(12 citation statements)

References 21 publications

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“…This effect is reversible and reproducible, ruling out any tip induced rotation of the fullerenes. In contrast to Nd@C 82 , where many different orientations of the fullerenes on the Ag/Si(1 1 1) surface were observed [15], the images of the TNT fullerenes show only a few orientations, which form domains in the islands (Fig. 5).…”

Section: Tnt Fullerenes On Ag/simentioning

confidence: 68%

“…4 and 5 is caused by the random, unordered distribution of the fullerenes on the Si(0 0 1) surface compared with the well-ordered lowest-energy configuration of the fullerenes on Ag/Si(1 1 1). Density functional theory calculations [15] will be necessary to correlate the molecular orbital structures observed in STM with the actual orientation of the Er 3 N@C 80 molecules on the different surfaces.…”

Section: Substrate-fullerene Interactionsmentioning

confidence: 99%

See 1 more Smart Citation

Self-assembly of trimetallic nitride template fullerenes on surfaces studied by STM

Leigh¹,

Nörenberg²,

Cattaneo³

et al. 2007

Surface Science

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Section: Tnt Fullerenes On Ag/simentioning

confidence: 68%

Section: Substrate-fullerene Interactionsmentioning

confidence: 99%

Self-assembly of trimetallic nitride template fullerenes on surfaces studied by STM

Leigh¹,

Nörenberg²,

Cattaneo³

et al. 2007

Surface Science

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“…This is evident from figure 1(f) where the fullerene orbitals (internal structures) are imaged. The orbitals are highly complex structures and are rotated in a variety of orientations in cp islands [36].…”

Section: Resultsmentioning

confidence: 99%

“…Rotational and translational motion of the fullerenes within islands does not occur on the c(4 × 2) surface, but is observed at room temperature on other surfaces such as Ag-terminated Si(111). This implies strong (but not covalent) bonding between the fullerenes and the c(4 × 2) substrate [33,41,36].…”

Section: Discussionmentioning

confidence: 99%

Controlled surface ordering of endohedral fullerenes with a SrTiO₃template

Deak

Silly²,

Porfyrakis³

et al. 2007

Nanotechnology

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The ability to select the way in which atoms and molecules self-organize on a surface is important for synthesizing nanometre scale devices. Here we show how endohedral fullerenes (Er 3 N@C 80 ) can be assembled into four distinctive arrangements on a strontium titanate surface template. Each template pattern correlates to a particular reconstruction on n-doped SrTiO 3 (001), made in whole or in part by self-assembled arrays of non-stoichiometric oxide nanostructures. Close-packed assemblies of Er 3 N@C 80 molecules are formed, as well as one-dimensional chains and two-dimensional grids. This method of template-assisted molecular ordering provides a new platform for the development of experimental schemes of classical and quantum information processing at the molecular level.

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“…Among the EMFs reported to date, the molecular structures of C 82 -based mono-EMFs (M@C 82 ) have been investigated extensively because of their relatively high abundance and stability. Determination of the symmetry of the C 82 cage could be done by 13 C NMR spectroscopy for divalent M@C 82 (M = Ca II , Sm II , Tm II , and Yb II ). However, trivalent M@C 82 (M = Y III , La III , Ce III , and Pr III ) must be reduced to their anions before 13 C NMR measurements.…”

Section: Introductionmentioning

confidence: 99%

Favorite Orientation of the Carbon Cage and a Unique Two-Dimensional-Layered Packing Model in the Cocrystals of Nd@C₈₂(I,II) Isomers with Decapyrrylcorannulene

et al. 2021

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To date, the experimental studies on Nd-based metallofullerenes are only limited to spectroscopic characterizations. In this work, the molecular structures of Nd@C82(I,II) isomers, including the isomeric symmetry of the C cage and the position of endohedral Nd atom, as well as their unique two-dimensional (2D)-layered crystallographic packing structures were initially and unambiguously elucidated, based on the X-ray structural analyses of the cocrystals of Nd@C82(I) or Nd@C82(II) with cocrystallizing agent decapyrrylcorannulene (DPC). In the V-shaped unit cell, the endohedral Nd atom prefers a site as far away from the DPC molecules as possible because of the unevenly distributed charge on the C cage mainly related to the charge transfers from the endohedral Nd atom, cocrystallizing agent DPC, and solvent toluene molecules to the C82 cage. Apart from charge transfers, multiple C–H···π intermolecular interactions are also confirmed to play important roles both for the orientation of the C cage correlated with the preferential sites of the endohedral Nd atom and for the 2D-layered packing structures within the cocrystals. Density functional theory computations offered theoretical support for the molecular structures of Nd@C82(I,II) isomers, the valence of the endohedral Nd atom (between II+ and III+), and the global ground state, i.e., the Nd@C 2v (9)-C82 isomer in the quintet state.

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Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory

Cited by 15 publications

References 21 publications

Self-assembly of trimetallic nitride template fullerenes on surfaces studied by STM

Self-assembly of trimetallic nitride template fullerenes on surfaces studied by STM

Controlled surface ordering of endohedral fullerenes with a SrTiO₃template

Favorite Orientation of the Carbon Cage and a Unique Two-Dimensional-Layered Packing Model in the Cocrystals of Nd@C₈₂(I,II) Isomers with Decapyrrylcorannulene

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Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory

Cited by 15 publications

References 21 publications

Self-assembly of trimetallic nitride template fullerenes on surfaces studied by STM

Self-assembly of trimetallic nitride template fullerenes on surfaces studied by STM

Controlled surface ordering of endohedral fullerenes with a SrTiO3template

Favorite Orientation of the Carbon Cage and a Unique Two-Dimensional-Layered Packing Model in the Cocrystals of Nd@C82(I,II) Isomers with Decapyrrylcorannulene

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Product

Resources

About

Controlled surface ordering of endohedral fullerenes with a SrTiO₃template

Favorite Orientation of the Carbon Cage and a Unique Two-Dimensional-Layered Packing Model in the Cocrystals of Nd@C₈₂(I,II) Isomers with Decapyrrylcorannulene