Stability of the polyynic form of C<sub>18</sub>, C<sub>22</sub>, C<sub>26</sub>, and C<sub>30</sub>nanorings: a challenge tackled by range-separated double-hybrid density functionals
Éric Brémond, Á. J. Pérez‐Jiménez, Carlo Adamo, J. C. Sancho-Garcı́a
Abstract
We calculate the relative energy between the cumulene and polyyne structures of a set of C 4 k +2 ( k = 4–7) rings (C 18 , C 22 , C 26 , and C 30 prompted by the recent synthesis of the cyclo[18]carbon (or simply C 18 ) compounds.
Topics & Concepts
Range (aeronautics)Wave functionDensity functional theoryHybrid functionalQuantum Monte CarloPhysicsCumuleneMonte Carlo methodStability (learning theory)Statistical physicsComputational chemistryMolecular physicsQuantum mechanicsMaterials scienceChemistryComputer scienceMathematicsMoleculeMachine learningComposite materialStatisticsAdvanced Chemical Physics StudiesSynthesis and Properties of Aromatic CompoundsFullerene Chemistry and Applications