RESUMEN
The electronic and magnetic properties of oxidized zigzag and armchair graphene nanoribbons, with hydrogen passivated edges, have been investigated from ab initio pseudopotential calculations within the density functional scheme. The oxygen molecule in its triplet state is adsorbed most stably at the edge of a zigzag nanoribbon. The Stoner metallic behavior of the ferromagnetic nanoribbons and the Slater insulating (ground state) behavior of the antiferromagnetic nanoribbons remain intact upon oxygen adsorption. The formation of a spin-paired C-O bond drastically reduces the local atomic magnetic moment of carbon at the edge of the ferromagnetic zigzag ribbon.
RESUMEN
The registry of bismuth dimers, integral components of the bismuth nanoline on Si(001), is examined. In contrast to the currently accepted view, the bismuth dimers are found to be in registry with the two-dimensional lattice created by the silicon dimers. The consequences of this finding are briefly explored.
RESUMEN
The adsorption of maleic anhydride on the Si(001) surface has been investigated using the first-principles pseudopotential formalism. Our total-energy calculations suggest that maleic anhydride (C2H2-C2O3) adsorbs preferentially through a [2+2] cycloaddition of the C=C bond ([2+2]) with an adsorption energy of around 42 kcal/mol. Besides the [2+2] configuration we have also considered other possible coverages and adsorption models, including the adsorption on inter-row and intrarow dimer sites. Based on the analysis of the relative stability of different adsorption models, we propose the formation of mixed domains, containing the [2+2] unit and an interdimer unit. The comparison of our calculated electronic band structure, vibrational modes, and scanning tunneling microscopy images for the [2+2] and the favored interdimer adsorbed structures corroborate our proposed mixed domain model.
Asunto(s)
Química Física/métodos , Anhídridos Maleicos/farmacocinética , Silicio/química , Adsorción , Carbono/química , Dimerización , Electrones , Enlace de Hidrógeno , Microscopía de Túnel de Rastreo , Conformación Molecular , Propiedades de SuperficieRESUMEN
The equilibrium geometry, electronic structure and energetic stability of Bi nanolines on clean and hydrogenated Si(001) surfaces have been examined by means of ab initio total energy calculations and scanning tunnelling microscopy. For the Bi nanolines on a clean Si surface the two most plausible structural models, the Miki or M model (Miki et al 1999 Phys. Rev. B 59 14868) and the Haiku or H model (Owen et al 2002 Phys. Rev. Lett. 88 226104), have been examined in detail. The results of the total energy calculations support the stability of the H model over the M model, in agreement with previous theoretical results. For Bi nanolines on the hydrogenated Si(001) surface, we find that an atomic configuration derived from the H model is also more stable than an atomic configuration derived from the M model. However, the energetically less stable (M) model exhibits better agreement with experimental measurements for equilibrium geometry. The electronic structures of the H and M models are very similar. Both models exhibit a semiconducting character, with the highest occupied Bi-derived bands lying at approximately 0.5 eV below the valence band maximum. Simulated and experimental STM images confirm that at a low negative bias the Bi lines exhibit an 'antiwire' property for both structural models.