相关论文: Intermolecular dehalogenation reactions on passiva…

A quantum Markovian activated atom-surface diffusion model with interacting adsorbates is proposed for the intermediate scattering function, which is shown to be complex-valued and factorizable into a classical-like and a quantum-mechanical…

Nanopores made with low dimensional semiconducting materials, such as carbon nanotubes and graphene slit pores, are used in supercapacitors. In theories and simulations of their operation, it is often assumed that such pores screen ion-ion…

We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…

Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…

We study the ground state structure and aspects of photoionization dynamics of the $Na_{20}@C_{240}$ endofullerene. The structure shows effects from the electronic coupling between the nested cluster and the fullerene cage. They include the…

Experiments on the hydrogenation of CO on crystalline and amorphous ice at 15 K were carried out to investigate the structural effects of the ice surface. The effective rate of H atom addition to CO on the amorphous ice was found to be…

We insert and manipulate a single chlorine atom in chlorine monolayer on a Si(100)-2x1 surface using a scanning tunneling microscope. Two objects were created - a Cl atom in a groove between two dimer rows, and bridge-bonded Cl on a silicon…

Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei…

In this work we report new silicon and germanium tubular nanostructures with no corresponding stable carbon analogues. The electronic and mechanical properties of these new tubes were investigated through ab initio methods. Our results show…

The native oxide at the surface of III-V nanowires, such as InAs, can be a major source of charge noise and scattering in nanowire-based electronics, particularly for quantum devices operated at low temperatures. Surface passivation…

Structural colours have drawn wide attention for their potential as a future printing technology for various applications, ranging from biomimetic tissues to adaptive camouflage materials. However, an efficient approach to realise robust…

We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…

We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…

Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW)…

Cryogenic buffer gas sources are ubiquitous for producing cold, collimated molecular beams for quantum science, chemistry, and precision measurements. The molecules are typically produced by laser ablating a metal target in the presence of…

We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…

Crystalline nanoporous molecular networks are assembled on the Ag(111) surface, where the pores confine electrons originating from the surface state of the metal. Depending on the pore sizes and their coupling, an antibonding level is…

Monolayer graphene was deposited on a Si wafer substrate decorated with SiO2 nanoparticles (NPs) and then exposed to aryl radicals that were generated in situ from their diazonium precursors. Using micro-Raman mapping, the aryl radicals…

The self-assembled monolayers of alkane thiolates on Ag (111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large systems such as nanoparticles of 10 nm. Stable (sqrt(7) X…

Germanium thin films are an excellent candidate for use as a low-loss dielectric in superconducting microwave resonators, a low-loss inter-layer metal wiring dielectric, and passivation layers in microwave and Josephson junction devices. In…