相关论文: First principles study of iron-based molecule graf…

We perform density functional theory calculations for the determination of the structural and electronic properties of epitaxial graphene on 4H-SiC(000$\bar{1}$). Using commensurate supercells that minimize non-physical stresses we show…

Graphite has been one of the promising materials in diverse application domains owing to its high conductivity, tunability into different structures and mechanical strength its. The effectiveness of graphite and its derivatives has been…

We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…

By first principles calculations, we demonstrate that when decorated with photochromic molecules, it is possible to use light to reversibly control the magnetic properties of a nanoscale magnetic system. The combination of a graphene-based…

The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…

Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…

Inducing magnetism in graphene holds great promises, such as controlling the exchange interaction with a gate electrode and generating exotic magnetic phases. Coating graphene with magnetic molecules or atoms has so far mostly lead to…

Basing on the molecular theory of graphene, the influence of the chemical modification of edge atoms of a graphene sheet is studied in terms of mechanochemical reactions. The mechanical behavior of graphene is shown to be not only highly…

We investigate the structure, chemical bonding, electronic properties, and magnetic behavior of a three-dimensional graphitic network in aba and aaa stacking with intercalated transition metal atoms (Mn, Fe, Co, Ni, and Cu). Using density…

Electrons in graphene can travel for several microns without scattering at low temperatures, and their motion becomes ballistic, following classical trajectories. When a magnetic field B is applied perpendicular to the plane, electrons…

This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…

We perform Monte Carlo simulations to study the interplay of structural and magnetic order in single layer graphene covered with magnetic adatoms. We propose that the presence of ripples in the graphene structure can lead to clustering of…

The magnetic effects in ferromagnetic graphene basically depend on the principle of exchange interaction when ferromagntism is induced by depositing an insulator layer on graphene. Here we deal with the consequences of non-uniformity in the…

The mechanical and electronic properties of a graphene membrane placed on top of a superlattice of nanopillars are investigated. We use molecular dynamics (MD) simulations to access the deformation fields and the tight-binding approaches to…

Two-dimensional (2D) materials provide a platform for developing novel spintronic devices and circuits for low-power electronics. In particular, inducing magnetism and injecting spins in graphene have promised the emerging field of graphene…

A wide class of materials acquires magnetic properties due to particle interactions through exchange forces. These can be atoms and molecules composing the system itself, as in the case of numerous magnetic substances. Or these could be…

Graphene has a multitude of striking properties that make it an exceedingly attractive material for various applications, many of which will emerge over the next decade. However, one of the most promising applications lie in exploiting its…

The combination of high frequency vibrations and metallic transport in graphene makes it a unique material for nano-electromechanical devices. In this letter, we show that graphene-based nano-electromechanical devices are extremely well…

Metal/graphene interfaces generated by electrode deposition induce barriers or potential modulations influencing the electronic transport properties of graphene based devices. However, their impact on the local mechanical properties of…

We study the interaction between graphene and a single-molecule-magnet, [Fe4(L)2(dpm)6]. Focusing on the closest Iron ion in a hollow position with respect to the graphene sheet, we derive a channel selective tunneling Hamiltonian, that…