Möbius Carbon Nanobelts

3D structures and properties of twisted carbon nanobelts and their precursors

Carbon nanotubes and nanobelts, notable for their distinctive structure and properties, have become intriguing subjects in the field of molecular studies. Particularly, the recent synthesis of a twisted carbon nanobelt has sparked interest; findings of which are discussed in the paper, Synthesis of a Möbius carbon nanobelt.

The supporting information from that paper, including 3D structures and electronic structure results, have been integrated into an

EntityStore

for presentation in this example. Structures include carbon nanobelts (CNB) as well as Möbius carbon nanobelts (MCNB), which are CNBs with a twist included. This example explores the twisted and untwisted structures through various visualization functions.

Retrieve and load the entity store:

In[1]:=

EntityRegister[ResourceData["Example""Möbius Carbon Nanobelts","MobiusNanotubes"]]

Out[1]=

{Nanobelt}

List the available entity properties and classes:

In[2]:=

EntityProperties["Nanobelt"]

Out[2]=



ElectronicEnergy

Enthalpy

FreeEnergy

Molecule

Name

PrecursorCompound

ZeroPointEnergy



In[3]:=

EntityClassList["Nanobelt"]

Out[3]=



CarbonNanobelts

MobiusCarbonNanobelts

MobiusPrecursors

NanobeltPrecursors



Nanobelt structures here are named (n,n)MCNB, where the numbers in parentheses are the chiral indices of the corresponding carbon nanotube:

In[4]:=

EntityList

MobiusCarbonNanobelts

NANOBELT



Out[4]=



(7,7)MCNB

(9,9)MCNB

(11,11)MCNB

(13,13)MCNB

(15,15)MCNB

(17,17)MCNB

(19,19)MCNB

(21,21)MCNB

(23,23)MCNB

(25,25)MCNB

(27,27)MCNB

(29,29)MCNB

(MeO)20(25,25)MCNB



Create a 3D plot of the synthesized compound (25,25)MCNB, the largest Möbius nanobelt synthesized, alongside a similarly sized untwisted nanobelt:

In[5]:=

GraphicsRowMoleculePlot3D[#,PlotTheme{"Tubes","HeavyAtom"},ViewPoint{Front,Above}]&/@EntityValue

(25,25)MCNB

NANOBELT

(26,26)CNB

NANOBELT

,"Molecule"

Out[5]=

Call up the computed energies for the twisted nanobelts in units of Hartrees:

In[6]:=

EntityValue

MobiusCarbonNanobelts

NANOBELT

,

Enthalpy

FreeEnergy

,"Dataset"

Out[6]=

Make an estimate of 'ring strain' as the enthalpy of final bond-formation

(

ΔH

LBF

), computed here as the reaction enthalpy for a hypothetical reaction between the belt precursor and phenanthrene to form the nanobelt and cis-stilbene:

Out[7]=

Write a function to compute the enthalpy from the reported electronic structure results:

In[8]:=

enthalpyOfLasbBondFormation[entity_]:=entity

Enthalpy

+

cis-stilbene

NANOBELT



Enthalpy

-entity

PrecursorCompound



Enthalpy

+

phenanthrene

NANOBELT



Enthalpy

;

In[9]:=

enthalpyOfLasbBondFormation/@

(25,25)MCNB

NANOBELT

(26,26)CNB

NANOBELT



Out[9]=



0.047152

0.010809



Use a helper function to create

Callout

objects to plot the ring strain as a function of chiral index:

In[10]:=

calloutFunction[entity_]:=Calloutentity

,enthalpyOfLasbBondFormation[entity],MoleculePlot3D[entity["Molecule"],SphericalRegionTrue]

As the ring size gets larger the energy difference induced by the twist decreases:

In[11]:=

ListPlotcalloutFunction/@EntityList

MobiusCarbonNanobelts

NANOBELT

,calloutFunction/@EntityList

CarbonNanobelts

NANOBELT

,

plotting options



Out[11]=

Create a movie of the molecule using

Tour3DVideo

In[12]:=

Tour3DVideoMoleculePlot3D

(25,25)MCNB

NANOBELT

["Molecule"],PlotTheme"Spacefilling",SphericalRegionTrue,

3D camera path

,DefaultDuration15

Out[12]=

Source Metadata

Citation:
- Segawa, Y., Watanabe, T., Yamanoue, K. et al. Synthesis of a Möbius carbon nanobelt. Nat. Synth 1, 535–541 (2022).
- https://doi.org/10.1038/s44160-022-00075-8

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Contributed by: Jason Biggs

Möbius Carbon Nanobelts

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