Related papers: Dimerization of dehydrogenated polycyclic aromatic…
Polycyclic aromatic hydrocarbons (PAHs) are a ubiquitous component of the interstellar medium (ISM) in z~0 massive, star-forming galaxies and play key roles in ISM energy balance, chemistry, and shielding. Wide field of view, high…
The understanding of hydrogen attachment to carbonaceous surfaces is essential to a wide variety of research fields and technologies such as hydrogen storage for transportation, precise localization of hydrogen in electronic devices and the…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Polycyclic aromatic hydrocarbon (PAH) emission has long been proposed to be a potential star formation rate indicator, as it arises from the photodissociation region bordering the Str\"omgren sphere of young, massive stars. We apply a…
JWST observations of polycyclic aromatic hydrocarbon (PAH) emission provide some of the deepest and highest resolution views of the cold interstellar medium (ISM) in nearby galaxies. If PAHs are well mixed with the atomic and molecular gas…
Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper describes the development of a new charge-transfer interatomic…
Infrared observations from the Spitzer Space Telescope archive are used to study the dust component of the interstellar medium in the IC~10 irregular galaxy. Dust distribution in the galaxy is compared to the distributions of H$\alpha$ and…
We have obtained new STIS/HST spectra to search for structure in the ultraviolet interstellar extinction curve, with particular emphasis on a search for absorption features produced by polycyclic aromatic hydrocarbons (PAHs). The presence…
Void-defect induced magnetism of graphene molecule was recently reported in our previous paper of this series study. This paper investigated the case of hydrogenated graphene molecule, in chemical term, polycyclic aromatic hydrocarbon…
Nitrogen-bearing polycyclic aromatic hydrocarbons (N-PAHs) are key precursors to complex organic molecules in both the interstellar medium and the nitrogen-rich planetary atmospheres. Despite the recent detections of nitrogen-functionalized…
In crystal growth, surfactants are additive molecules used in dilute amount or as dense, permeable layers to control surface morphologies. Here, we investigate the properties of a strikingly different surfactant: a two-dimensional and…
Interstellar molecules are thought to build up in the shielded environment of molecular clouds or in the envelope of evolved stars. This follows many sequential reaction steps of atoms and simple molecules in the gas phase and/or on (icy)…
To investigate the gas-phase hydrogenation processes of large, astronomically relevant cationic polycyclic aromatic hydrocarbon (PAH) molecules under the interstellar environments, the ion-molecule collision reaction between six PAH cations…
Graphene is a two-dimensional carbon material which exhibits exceptional properties, making it highly suitable for a wide range of applications. Practical graphene fabrication often yields a polycrystalline structure with many inherent…
Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not substantially change the coupling between the graphene $p_{z}$…
The mid-infrared (IR; 5-15~$\mu$m) spectrum of a wide variety of astronomical objects exhibits a set of broad emission features at 6.2, 7.7, 8.6, 11.3 and 12.7 $\mu$m. About 30 years ago it was proposed that these signatures are due to…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order M{\o}ller-Plesset theory using spin scaling (SOS-MP2) have been performed on sandwich and slipped…
The abundance of polycyclic aromatic hydrocarbons (PAHs) in low- and high-metallicity galaxies has been widely discussed since the time when detailed infrared data for extragalactic objects were first obtained. On the scales of entire…
The study of the nanomechanics of graphene $-$ and other 2D materials $-$ has led to the discovery of exciting new properties in 2D crystals, such as their remarkable in-plane stiffness and out of plane flexibility, as well as their unique…