Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules

Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with beta-cyclodextrin. A slight polarization of charge in both the nanotube and the supermolecule is observed upon rotaxane complexation, but the interaction is mainly repulsive, and the systems stay 2.8-3.5 A apart. The supermolecule does not affect the electronic band structure of the nanotube significantly within such a configuration. The situation differs noticeably for chemically cross-linked SWNTs and crown ethers, where a peak arises at the Fermi energy in the density of states. As a result, the band gap of semiconducting CNT(8,0) (0.5 eV) vanishes, and a new conduction channel opens for the metallic CNT(4,4)

Density Functional Theory of Multicomponent Quantum Dots

Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different types of fermions with isotropic effective masses. The density functional method with the local density approximation is used. The increased number of internal (Kohn-Sham) states leads to a generalisation of Hund's first rule at high densities. At low densitites the formation of Wigner molecules is favored by the increased internal freedom.Comment: 11 pages, 5 figure

Osteoarthritis and Toll-Like Receptors: When Innate Immunity Meets Chondrocyte Apoptosis

Osteoarthritis (OA) has long been viewed as a degenerative disease of cartilage, but accumulating evidence indicates that inflammation has a critical role in its pathogenesis. In particular, chondrocyte-mediated inflammatory responses triggered by the activation of innate immune receptors by alarmins (also known as danger signals) are thought to be involved. Thus, toll-like receptors (TLRs) and their signaling pathways are of particular interest. Recent reports suggest that among the TLR-induced innate immune responses, apoptosis is one of the critical events. Apoptosis is of particular importance, given that chondrocyte death is a dominant feature in OA. This review focuses on the role of TLR signaling in chondrocytes and the role of TLR activation in chondrocyte apoptosis. The functional relevance of TLR and TLR-triggered apoptosis in OA are discussed as well as their relevance as candidates for novel disease-modifying OA drugs (DMOADs).Peer reviewe

Osteoarthritis and Toll-Like Receptors: When Innate Immunity Meets Chondrocyte Apoptosis

Osteoarthritis (OA) has long been viewed as a degenerative disease of cartilage, but accumulating evidence indicates that inflammation has a critical role in its pathogenesis. In particular, chondrocyte-mediated inflammatory responses triggered by the activation of innate immune receptors by alarmins (also known as danger signals) are thought to be involved. Thus, toll-like receptors (TLRs) and their signaling pathways are of particular interest. Recent reports suggest that among the TLR-induced innate immune responses, apoptosis is one of the critical events. Apoptosis is of particular importance, given that chondrocyte death is a dominant feature in OA. This review focuses on the role of TLR signaling in chondrocytes and the role of TLR activation in chondrocyte apoptosis. The functional relevance of TLR and TLR-triggered apoptosis in OA are discussed as well as their relevance as candidates for novel disease-modifying OA drugs (DMOADs).Peer reviewe

Magnetism in one-dimensional quantum dot arrays

We employ the density functional Kohn-Sham method in the local spin-density approximation to study the electronic structure and magnetism of quasi one-dimensional periodic arrays of few-electron quantum dots. At small values of the lattice constant, the single dots overlap, forming a non-magnetic quantum wire with nearly homogenous density. As the confinement perpendicular to the wire is increased, i.e. as the wire is squeezed to become more one-dimensional, it undergoes a spin-Peierls transition. Magnetism sets in as the quantum dots are placed further apart. It is determined by the electronic shell filling of the individual quantum dots. At larger values of the lattice constant, the band structure for odd numbers of electrons per dot indicates that the array could support spin-polarized transport and therefore act as a spin filter.Comment: 11 pages, 6 figure

Repulsive interaction of the helium atom with a metal surface

The repulsive part of the helium scattering potential at a surface is approximately proportional to the surface electron density. The proportionality coefficient is shown to be a well-defined quantity, which can be related to the electron-helium scattering length. The spread in the values of the proportionality constant suggested in the literature is shown to be due to different definitions of the coefficient or due to inadequate calculational methods. The value calculated using the local density approximation with a self-interaction correction is in very good agreement with the electron-scattering-length measurements.Peer reviewe