Magnetically Ordered Transition-Metal-Intercalated WSe.

Introducing magnetic behavior in nonmagnetic transition metal dichalcogenides is essential to broaden their applications in spintronic and nanomagnetic devices. In this article, we investigate the electronic and magnetic properties of transition-metal-intercalated tungsten diselenide (WSe) using density functional theory. We find that intercalation compounds with composition of TWSe (T is an iron-series transition-metal atom) exhibit substantial magnetic moments and pronounced ferromagnetic order for late transition metals.

Halogenated MOF-5 variants show new configuration, tunable band gaps and enhanced optical response in the visible and near infrared.

Inspired by recent experimental fabrication of mono-halogenated versions of Metal-Organic Framework MOF-5 (i.e., X-MOF-5, X = F to I) and some experimentally known fully halogenated MOF compounds, we systematically studied frameworks incorporating full halogenation of the BDC linkers of the prototypical Iso-Reticular Metal-Organic Framework (IRMOF) series, exemplified by MOF-5.

Tunable magnetism in metal adsorbed fluorinated nanoporous graphene.

Developing nanostructures with tunable magnetic states is crucial for designing novel data storage and quantum information devices. Using density functional theory, we investigate the thermodynamic stability and magnetic properties of tungsten adsorbed tri-vacancy fluorinated (TVF) graphene. We demonstrate a strong structure-property relationship and its response to external stimuli via defect engineering in graphene-based materials.

Thermodynamic stability of a bi-layer of copper nitride on Cu(100) surface.

Ultrathin insulating films composed of a few atomic layers are being extensively used for controlling the electronic coupling of nanostructures deposited on a substrate. Ultrathin film, for example, a single layer of Cu(2)N deposited on a Cu(100) surface (known as Cu(2)N/Cu(100) surface) has been used to determine the spectral properties of nanomagnets using scanning tunneling spectroscopy. However, recent experiments that measure spin relaxation times in a single atom suggest that the single layer of Cu(2)N does not provide efficient electronic decoupling.

Interplay between bonding and magnetism in the binding of NO to Rh clusters.

We have studied the binding of NO to small Rh clusters, containing one to five atoms, using density functional theory in both spin-polarized and non-spin-polarized forms. We find that NO bonds more strongly to Rh clusters than it does to Rh(100) or Rh(111), suggesting that Rh clusters may be good catalysts for NO reduction. However, binding to NO also quenches the magnetism of the clusters.

Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As.

We investigate the stability of small clusters using density functional theory to compute the total energy, forces, and vibrational frequencies using linear response. We exhibit an efficient and computationally low-cost route to finding stable structures, by starting with high-symmetry structures and distorting them according to their unstable modes. We illustrate this by application to 4-, 6-, and 13-atom clusters of Al, Sn, and As.