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X-ray photoelectron spectroscopy and diffraction (XPS, XPD) and scanning tunneling microscopy (STM) have been used for study of NbOx-structures on the Nb(110) surface. It is shown that niobium atoms are ordered to form a two-dimensional…
We explore the laser-induced ionization dynamics of N2 and CO2 molecules subjected to a few-cycle, linearly polarized, 800\,nm laser pulse using effective two-dimensional single active electron time-dependent quantum simulations. We show…
A beam of polar molecules can be focused and transported through an ac electric quadrupole guide. At a given ac frequency, the transmission of the guide depends on the mass-to-dipole-moment (m/\textmu) ratio of the molecular quantum state.…
The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular…
Optical control of polyatomic molecules promises new opportunities in precision metrology, fundamental chemistry, quantum information, and many-body science. Contemporary experimental and theoretical efforts have mostly focused on cycling…
We propose an enantioselective scheme to sort homogeneous chiral particles using optical tweezers. For a certain range of material parameters, we show that a highly focused circularly-polarized laser beam traps particles of a specific…
Enhanced optical absorption of molecules in the vicinity of metallic nanostructures is key to a number of surface-enhanced spectroscopies and of great general interest to the fields of plasmonics and nano-optics. Yet, experimental access to…
Single atom/molecule manipulation with a scanning-tunneling-microscope (STM) tip is an innovative experimental technique of nanoscience. Using STM-tip as an engineering or analytical tool, artificial atomic-scale structures can be…
We explore theoretically the scanning tunneling microscopy of single molecules on substrates using a framework of two local probes. This framework is appropriate for studying electron flow in tip/molecule/substrate systems where a thin…
The capability to control molecular rotation for field-free orientation, which arranges molecules in specific spatial directions without external fields, is crucial in physics, chemistry, and quantum information science. However,…
A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol ($CH_{3}SH$) on the Au(111) surface has been resolved using density functional theory. For the first time, dimerization of methanethiol adsorbates on…
Hypothesis: A broad range of phenomena, such as emulsification and emulsion stability, foam formation or liquid evaporation, are closely related to the dynamics of adsorbing colloidal particles. Elucidation of the mechanisms implied is key…
Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO…
The use of opto-thermal molecular energy storage at the nanoscale creates new opportunities for powering future microdevices with flexible synthetic tailorability. Practical application of these molecular materials, however, requires a…
We present a fast and efficient tight-binding (TB) method for simulating scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin insulating films. Due to the electronic decoupling of the molecule from the metal…
Electrostatic potentials strongly affect molecular energy levels and charge states, providing the fascinating opportunity of molecular gating. Their influence on molecular vibrations remains less explored. Here, we investigate…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
Circular dichroism, arising from interactions with light fields of opposite spin angular momentum, has become a fundamental tool for molecular characterization. Meanwhile, helical dichroism (HD) - the dichroic response to vortex beams…
Biological motors are marvels of nature that inspire creation of their synthetic counterparts with comparable nanoscale dimensions, high efficiency and diverse functions. Molecular motors have been synthesized, but obtaining nanomotors…
We investigate the process by which a water molecule diffuses on the surface of an Al(111) electrode under constant bias voltage by first-principles density functional theory. To understand the diffusion path of the water on the Al(111), we…