A Negatively Curved Nanographene with Four Embedded Heptagons.

Negatively curved nanographenes are considered as cutouts of three-dimensional fully sp-hybridized carbon allotropes such as Schwarzites. Here we present the synthesis of a C cut-out of the Schwarzite 8-4-1-p proposed by Lenosky et al. and investigate its optical as well as electrochemical properties.

Photo-excited charge transfer from adamantane to electronic bound states in water.

Aqueous nanodiamonds illuminated by UV light produce free solvated electrons, which may drive high-energy reduction reactions in water. However, the influence of water conformations on the excited-state electron-transfer mechanism are still under debate. In this work, we offer a theoretical study of charge-transfer states in adamantane-water structures obtained by linear-response time-dependent density-functional theory.

Ground and excited state charge transfer at aqueous nanodiamonds.

Nanodiamonds (NDs) are unique carbonaceous materials with exceptionally high stability, hardness, and notable electronic properties. Their applications in photocatalysis, biomedicine, and energy materials are usually carried out in aqueous environments, where they interact with aqueous adsorbates. Especially, electron density may rearrange from the diamond material toward oxidative adsorbates such as oxygen, which is known as charge transfer doping.

Synthesis of a Benzotrisazulene via Trioxobenzotrisazulene.

Polycyclic aromatic hydrocarbons (PAHs) containing odd-membered rings (such as pentagons or heptagons) are fascinating synthetic targets. A special case is the introduction of five- and seven-membered rings in form of an azulene unit. Azulene itself is an aromatic compounds known for its deep blue color, which is a result of its internal dipole moment.

Machine Learning Frontier Orbital Energies of Nanodiamonds.

Nanodiamonds have a wide range of applications including catalysis, sensing, tribology, and biomedicine. To leverage nanodiamond design via machine learning, we introduce the new data set ND5k, consisting of 5089 diamondoid and nanodiamond structures and their frontier orbital energies. ND5k structures are optimized via tight-binding density functional theory (DFTB) and their frontier orbital energies are computed using density functional theory (DFT) with the PBE0 hybrid functional.