A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA) density functional with nonlocal correlation (VV10) is presented. Instead of truncating the B97-type power series inhomogeneity correction factors (ICF) for the exchange, same-spin correlation, and opposite-spin correlation functionals uniformly, all 16,383 combinations of the linear parameters up to fourth o...

Molecular fractals are geometric patterns that appear self-similar across all length scales and constructed by repeating a single unit on regular basis. The benzenoid compounds found to have natural pattern helps analyse explore the potential attributes of these molecular fractals. Here, we focus coronene-based where coronene is molecule with symmetric graphite-like structure challenging synthe...

Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He-C24H12 global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-h...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

We study the growth of rare gases (Rg) Ne, Ar and Kr on coronene (Cor) molecules, Cor-(Rg) $$_N$$ . The is taken up to sizes N=60, we show global energy minima for those clusters. Improved Lennard-Jones atom-bond potentials are used represent Rg-Rg Rg-Cor interactions, respectively. Basin-Hopping (BH) optimization technique employed locate putative minimum structures. Results presented Cor-(Ne)...

Mechanically interlocked molecules (MIMs) have gained increasing interest during the last decades, not only because of their aesthetic appeal, but also unique properties allowed them to find applications in nanotechnology, catalysis, chemosensing and biomedicine. Herein we describe how a pyrene molecule with four octynyl substituents can be easily encapsulated within cavity tetragold(I) rectang...

In this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (C24H12) and its Si substituted forms, C24H12, C24-nSinH12 (n= 4-24), have been investigated at 298 K and 0.1 MPa (standard situation) using (N,V,T) Monte Carlo simulation by Lennard-Jones (LJ) 12-6 potential. The results show that the increase of number of silicon substitution doesn’t have any eff...

Gold nanoparticles with average diameter of 1.0 nm and narrow size distribution can be easily obtained by disproportionation of Au(+) ions, in the presence of a persulfurated coronene dendrimer that favors encounters between Au(+) ions and protects the resulting small nanoparticles from further aggregation.