Quadruple Anionic Buckybowls by Solid-State Chemistry of Corannulene and Cesium

Abstract

The buckybowl corannulene is known to be an excellent electron acceptor. UV photoelectron spectroscopy studies were performed with thin-film systems containing corannulene and cesium. Adsorption of submonolayer quantities of corannulene in ultrahigh vacuum onto thick Cs films, deposited at 100 K on a copper(111) substrate, induces a transfer of four electrons per molecule into the two lowest unoccupied orbitals. Annealing of thick corannulene layers on top of the cesium film leads to the formation of a stable film composed of C20H104– ions coordinated to four Cs+ ions. First-principles calculations reveal, as the most stable configuration, four Cs+ ions sandwiched between two corannulene bowls.

Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties

“…For this, we calculated the electrostatic potential (ESP) surfaces for individual molecules and compare them. [33,34] Thus our results suggest that the functionalized systems investigated herein may have high potential for the electron transport through the crystal. As expected, the negative electron cloud is found to be spread towards the functional group, whereas the electronic charge density is homogeneously distributed over the whole corannulene molecule.…”

Symmetry breaking and excitonic effects on optical properties of defective nanographenes

“…Indeed, smaller nanographene molecules, which might be known rather as polycyclic aromatic hydrocarbons (PAHs), have a long history of experimental and theoretical studies. 8,[13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] It is especially the case for those with odd-membered rings; PAHs with 5-membered rings are known as corannulene and those with 7-membered rings are 7-corannulene. Experimentally, their existence was confirmed and, theoretically, their atomic geometry and optical properties have been discussed in detail.…”

“…Experimentally, their existence was confirmed and, theoretically, their atomic geometry and optical properties have been discussed in detail. 14,18,19,21,[23][24][25][26][27][28] Although the PAHs have their defectless counterparts of almost the same size, the effect of the defect was not clarified through, for example, a comparative study. We consider that such a comparative study will be important in bridging the PAH chemistry and the nanographene chemistry.…”

Buckybowls: Corannulene and Its Derivatives

“…Annealing of thick corannulene layers on the surface of Cs metal film was theoretically expected to lead to the formation of a stable film composed of (Cs 4 ‐corannulene) dimer, of which an optimized calculated structure was similar to Li 4 ‐corannulene dimer …”