Oxygen clamps in gold nanowires

We investigate how the insertion of an oxygen atom in an atomically thin gold nanowire can affect its rupture. We find, using ab initio total energy density functional theory calculations, that O atoms when inserted in gold nanowires form not only stable but also very strong bonds, in such a way that they can extract atoms from a stable tip, serving in this way as a clamp that could be used to pull a string of gold atoms.Comment: 4 pages; 4 figure

Oxygen adsorption effect on magnetic properties of graphite

Both experimental and theoretical studies of the magnetic properties of micrographite and nanographite indicate a crucial role of the partial oxidation of graphitic zigzag edges in ferromagnetism. In contrast to total and partial hydrogenation, the oxidation of half of the carbon atoms on the graphite edges transforms the antiferromagnetic exchange interaction between graphite planes and over graphite ribbons to the ferromagnetic interaction. The stability of the ferromagnetism is discussed.Comment: 14 pages, 6 figure

Disorder and the effective Mn-Mn exchange interaction in Ga1−x_{1-x}Mnx_xAs diluted magnetic semiconductors

We perform a theoretical study, using {\it ab initio} total energy density-functional calculations, of the effects of disorder on the $Mn-Mn$ exchange interactions for $Ga_{1-x}Mn_xAs$ diluted semiconductors. For a 128 atoms supercell, we consider a variety of configurations with 2, 3 and 4 Mn atoms, which correspond to concentrations of 3.1%, 4.7%, and 6.3%, respectively. In this way, the disorder is intrinsically considered in the calculations. Using a Heisenberg Hamiltonian to map the magnetic excitations, and {\it ab initio} total energy calculations, we obtain the effective \JMn, from first ($n=1$) all the way up to sixth ($n=6$) neighbors. Calculated results show a clear dependence in the magnitudes of the \JMn with the Mn concentration $x$. Also, configurational disorder and/or clustering effects lead to large dispersions in the Mn-Mn exchange interactions, in the case of fixed Mn concentration. Moreover, theoretical results for the ground-state total energies for several configurations indicate the importance of a proper consideration of disorder in treating temperature and annealing effects

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