相关论文: Hierarchy in the halogen activation during surface…
Single-wall carbon nanotubes with on-site interaction $U \ll t$ are studied by a controlled renormalization group method. When formulated as a system of $N_{f}$ flavors of interacting Dirac fermions, the effective model at generic filling…
We study the plasmonic properties of arrays of atomic chains which comprise noble (Cu, Ag, and Au) and transition (Pd, Pt) metal atoms using time-dependent density-functional theory. We show that the response to the electromagnetic…
Nitrogen doped graphene and carbon nanotubes are popularly in focus as metal-free electro-catalysts for oxygen reduction reactions (ORR) central to fuel-cells. N doped CNTs have been also reported to chemisorb mutually, promising a route to…
As the extremely-sized nanocrystals and nanopores, an adatom M and atomic vacancy V exhibit extraordinary capability of catalysis with however little knowledge about the catalyst-reactant interfacial bonding dynamics. With the aid of DFT…
Despite the importance of the electron correlation in the first-principles description of the Li-ion cathode materials, the Coulomb interaction parameter, U is often treated as an ad hoc value. In practice, one usually relies on empirical…
We argue that the combination of strong repulsive interactions and high magnetic fields can generate electron pairing and superconductivity. Inspired by the large lattice constants of moir\'e materials, which make large flux per unit cell…
The article reviews recent progress in the theoretical understanding of near-field surface electromagnetic phenomena in pristine and atomically doped carbon nanotubes. The phenomena involving strong coupling effects are outlined. They are…
It is beyond the present techniques based on perturbation theory to reveal the nature of phase transitions in strongly interacting field theories. Recently, the holographic approach has provided us with an effective dual description,…
Porous heteroatom-doped carbons are desirable for catalytic reactions due to their tunable physicochemical properties, low cost and metal-free nature. Herein, we introduce a facile general bottom-up strategy, so-called "cooking carbon in a…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
Macrocycles have attracted much attention due to their specific "endless" topology, which results in extraordinary properties compared to related linear (open-chain) molecules. However, challenges still remain in their controlled synthesis…
Large aromatic carbon nanostructures are cornerstone materials due to their increasingly active role in functional devices, but their synthesis in solution encounters size and shape limitations. New on-surface strategies facilitate the…
Ultrastrong coupling is a distinct regime of electromagnetic interaction that enables a rich variety of intriguing physical phenomena. Traditionally, this regime has been reached by coupling intersubband transitions of multiple quantum…
Developing efficient hydrogen storage and conversion technologies is essential for sustainable energy. This study investigates the catalytic potential of a dicalcium nitride (Ca2N) monolayer for hydrogen dissociation using density…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
Using first-principles calculations within density functional theory, we study the energetics and kinetics of carbon nucleation in the early stages of epitaxial graphene growth on three representative stepped metal surfaces: Ir(111),…
A strong-coupling expansion is applied to the anharmonic Holstein model and to the Holstein-Hubbard model through fourth order in the hopping matrix element. Mean-field theory is then employed to determine transition temperatures of the…
Low field and high field transport properties of carbon nanotubes/polymer composites are investigated for different tube fractions. Above the percolation threshold f_c=0.33%, transport is due to hopping of localized charge carriers with a…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Aiming towards materials design for methane activation, we study temperature ($T$), pressure ($p$) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere using a prototypical model catalyst…