相关论文: pi-pi Stacking between Polyaromatic Hydrocarbon Sh…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
We theoretically investigate equal-mass spin-balanced two-component Fermi gases in which pairs of atoms with opposite spins interact via a short-range isotropic model potential. We probe the distinction between two-dimensional and…
We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
Interfacial profiles and interfacial tensions of phase-separated binary mixtures of Bose-Einstein condensates are studied theoretically. The two condensates are characterized by their respective healing lengths $\xi_1$ and $\xi_2$ and by…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
We use large-scale DFT calculations to investigate with unprecedented detail the so-called spin-orbit (SO) proximity effect in graphene adsorbed on the Pt(111) and Ni(111)/Au semi-infinite surfaces, previously studied via spin and angle…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growth of carbonaceous dust grains in the interstellar medium…
Van der Waals atomic solids of noble gases on metals at cryogenic temperatures were the first experimental examples of two-dimensional systems. Recently such structures have also been created on surfaces under encapsulation by graphene,…
We show that the physics of deformation in $\alpha$-, $\beta$-, and $6,6,12$-graphyne is, despite their significantly more complex lattice structures, remarkably close to that of graphene, with inhomogeneously strained graphyne described at…
Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been…
We investigate through analytic calculations the surface plasmon dispersion relation for monolayer graphene sheets and a separated parallel pair of graphene monolayers. An approximate form for the dispersion relation for the monolayer case…
Two dimensional van der Waals heterostructures (2D are of significant interest due to their intriguing physical properties that are critically defined by the constituent monolayers and their interlayer coupling . However, typical inorganic…
The 2D Fermi surface of 1st stage PdAl2Cl8 acceptor-type graphite intercalation compounds (GICs) has been investigated using the Shubnikov-de Haas (SdH) effect. One fundamental frequency is observed, the angular variation of which confirms…
We study the aggregation of peptides using the discrete molecular dynamics simulations. At temperatures above the alpha-helix melting temperature of a single peptide, the model peptides aggregate into a multi-layer parallel beta-sheet…
The unusual transport properties of graphene are the direct consequence of a peculiar bandstructure near the Dirac point. We determine the shape of the pi bands and their characteristic splitting, and the transition from a pure 2D to…
Interlayer van der Waals (vdW) coupling is generic in two-dimensional materials such as graphene and transition metal dichalcogenides, which can induce very low-energy phonon modes. Using high-resolution inelastic hard x-ray scattering, we…