Related papers: Encapsulation-Induced Alignment in Endofullerenes
Ultracold atoms are trapped circumferentially on a ring that is pierced at its center by a flux tube arising from a light-induced gauge potential due to applied Laguerre-Gaussian fields. We show that by using optical coherent state…
Recent experiments have shown that C60 can be positively field-doped. In that state, fullerene exhibits a higher resistivity and a higher superconducting temperature than the corresponding negatively doped state. A strong intramolecular…
We study the emergence of magnetism and its interplay with structural properties in a two dimensional molecular crystal of cyclacenes, using density functional theory (DFT). Isolated cyclacenes with an even number of fused benzenes host two…
Nanoscale and microscale confinement of biopolymers naturally occurs in cells and has been recently achieved in artificial structures designed for nanotechnological applications. Here, we present an extensive theoretical investigation of…
We propose a scheme for the generation and reconstruction of entangled states between the internal and external (motional) degrees of freedom of a trapped electron. Such states also exhibit quantum coherence at a mesoscopic level.
Iodine (I$_2$) molecules embedded in He nanodroplets are aligned by a 160 ps long laser pulse. The highest degree of alignment, occurring at the peak of the pulse and quantified by $\langle \cos^2 \theta_{2D} \rangle$, is measured as a…
Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT…
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
We demonstrate that structures made of light can be used to coherently control the motion of complex molecules. In particular, we show diffraction of the fullerenes C60 and C70 at a thin grating based on a standing light wave. We prove…
Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…
The tube model is a central concept in polymer physics, and allows to reduce the complex many-filament problem of an entangled polymer solution to a single filament description. We investigate the probability distribution function of…
Since the advent of atom laser-cooling, trapping or cooling natural molecules has been a long standing and challenging goal. Here, we demonstrate a method for laser-trapping molecules that is radically novel in its configuration, in its…
Besides buckminsterfullerene (C60), other fullerenes and their derivatives may also reside in space. In this work, we study the formation and photo-dissociation processes of astronomically relevant fullerene/anthracene (C14H10) cluster…
The initial insight into electron elastic scattering off endohedral fullerenes A@C60 is gained in the framework of a theoretical approach where the C60 cage is modelled by a rectangular (in the radial coordinate) potential well, as in many…
In spite of the high potential of endohedral metallofullerenes (EMFs) for application in biology, medicine and molecular electronics and recent efforts in EMF synthesis, the variety of EMFs accessible by conventional synthetic methods…
We propose and experimentally validate the use of rotational echo responses for obtaining the degree of molecular alignment induced in a gas. The method is independent of various parameters that are hardly accessible in most experimental…
Asymmetric obstacles can be exploited to direct the motion and induce sorting of run-and-tumbling particles. In this work, we show that flocking particles which follow the Vicsek model aligning rules experience a collective trapping in the…
A new multifunctional 2D material is theoretically predicted based on systematic ab-initio calculations and model simulations for the honeycomb lattice of endohedral fullerene W@C28 molecules. It has structural bistability,…
Optimizing molecular design and discovering novel chemical structures to meet certain objectives, such as quantitative estimates of the drug-likeness score (QEDs), is NP-hard due to the vast combinatorial design space of discrete molecular…