Related papers: Dimerization of dehydrogenated polycyclic aromatic…
Epitaxial graphene grown on metallic substrates presents, in several cases, a long-range periodic structure due to a lattice mismatch between the graphene and the substrate. For instance, graphene grown on Ir(111), displays a corrugated…
Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…
Context: Polycyclic Aromatic Hydrocarbons, largely known as PAHs, are widespread in the universe and have been identified in a vast array of astronomical observations from the interstellar medium to protoplanetary discs. They are likely to…
We present a new methodology for simulating mid-infrared emission from polycyclic aromatic hydrocarbons (PAHs) in galaxy evolution simulations. To do this, we combine theoretical models of PAH emission features as they respond to varying…
Recent results have shown the presence and importance of oxygen chemistry during the growth of aromatic compounds, leading to the formation of oxygenated structures that have been identified in various environments. Since the formation of…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Observations of diffuse clouds showed that they contain a number of simple hydrocarbons (e.g. CH, C$_2$H, (l- and c-)C$_3$H$_2$, and C$_4$H) in abundances that may be difficult to understand on the basis of conventional gas-phase chemical…
The electronic spectra of gas-phase cationic polycyclic aromatic hydrocarbons (PAHs), trapped in the Fourier Transform Ion Cyclotron Resonance cell of the PIRENEA experiment, have been measured by multiphoton dissociation spectroscopy in…
If quantum interference patterns in the hearts of polycyclic aromatic hydrocarbons (PAHs) could be isolated and manipulated, then a significant step towards realizing the potential of single-molecule electronics would be achieved. Here we…
We propose a mechanism by which chloromethane and dichloromethane decomposition reaction occurs on the surfaces of graphene. To this end we have performed calculations on the graphene surface with metal adsorption on the sheet on the…
Graphene, a single atomic layer of graphitic carbon, has attracted intense attention due to its extraordinary properties that make it a suitable material for a wide range of technological applications. Large-area graphene films, which are…
Machine learning feature importance calculations are used to determine the molecular substructures that are responsible for mid and far-infrared (IR) emission features of neutral polycyclic aromatic hydrocarbons (PAHs). Using the…
In order to find out capable chemical evolution step from astronomically created organic in interstellar space to biological organic on the earth, infrared spectrum of nitrogen substituted carbon pentagon-hexagon coupled polycyclic aromatic…
Polycyclic aromatic hydrocarbons (PAHs) have been detected in numerous circumstellar discs. We propose the continuous processing of PAHs through clustering, adsorption on dust grains, and their reverse-processes as key mechanisms to reduce…
In this paper, we explore the detectability of polycyclic aromatic hydrocarbons (PAHs) under diverse planetary conditions, aiming to identify promising targets for future observations of planetary atmospheres. Our primary goal is to…
The physical processes occurring in the presence of disorder: point defects, grain boundaries, etc. may have detrimental effects on the electronic properties of graphene. Here we present an approach to reveal the grain structure of graphene…
Planet-forming disks of gas and dust around young stars contain polycyclic aromatic hydrocarbons (PAHs). We aim to characterize how the charge state of PAHs can be used as a probe of flows of gas through protoplanetary gaps. In this…
By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, J. Phys. Chem. C, 2018, 122, 17526, it is shown that graphene is actually a coherent arrangement of…
Although H$_{2}$ is the simplest and the most abundant molecule in the Universe, its formation in the interstellar medium, especially in the photodissociation regions is far from being fully understood. According to suggestions, the…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…