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We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and resistance properties of the sensor based on density…
The photocatalytic production of hydrogen peroxide (H$_2$O$_2$) from water is a promising strategy for solar-to-chemical energy conversion. Herein, we investigate the effect of metal-free heteroatom doping (B, O, P, and S) on the…
The heat capacity of bundles of closed-cap single-walled carbon nanotubes (SWNT) with one-dimensional chains of nitrogen molecules adsorbed in the grooves has been first experimentally studied at temperatures from 2K to 40K using an…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were…
Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of the actual state of the catalyst nanoparticle and its interface with the tube. Using Tight Binding based atomistic computer simulations, we calculate carbon…
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nanometers (807 Ni atoms). A tight…
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the…
We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results…
This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle.…
An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial…
Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achieve high spin states beyond the septet limit of a single-atom…
Helium atoms are strongly attracted to the interstitial channels within a bundle of carbon nanotubes. The strong corrugation of the axial potential within a channel can produce a lattice gas system where the weak mutual attraction between…
Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use…
The use of MgB2 in superconducting applications still awaits for the development of a MgB2-based material where both current-carrying performance and critical magnetic field are optimized simultaneously. We achieved this by doping MgB2 with…
Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructures with high magnetic moments. In contrast to previous…
It is shown by the method of molecular dynamics using a chain model that a multilayer packaging of identical single-walled carbon nanotubes with a diameter of D>2.5 nm located on a flat substrate is a multistable system. The system has many…
We report a strictly non-exponential spontaneous decay dynamics of an excited two-level atom placed inside or at different distances outside a carbon nanotube (CN). This is the result of strong non-Markovian memory effects arising from the…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
We use classical molecular dynamics simulations to study the collapse of single (SWNT) and double-walled (DWNT) carbon nanotube bundles under hydrostatic pressure. The collapse pressure (pc) varies as 1/R^3, where R is the SWNT radius or…