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In order to realize super-high-critical temperature $(T_c)$ superconductors ($T_c$>1,000 K) based on general design rules for negative effective $U$ $(U_{eff})$ systems by controlling purely-electronic and attractive Fermion mechanisms, we perform computational materials design for the negative $U_{eff}$ system in hole-doped two-dimensional (2D) Delafossite CuAlO$_2$, AgAlO$_2$ and AuAlO$_2$ from ${\it ab\ initio}$ calculations. It is found that the large negative $U_{eff}$ in the hole-doped attractive Fermion systems for CuAlO$_2$ ($U_{eff}$ = -4.53 eV), AgAlO$_2$ ($U_{eff}$ = -4.88 eV), AuAlO$_2$ ($U_{eff}$ = -4.14 eV). These values are 10 times larger than that in hole-doped three-dimensional (3D) CuFeS$_2$ ($U_{eff}$ = -0.44 eV). For future calculations of the $T_c$ and phase diagram by quantum Monte Carlo simulations, we propose the negative $U_{eff}$ Hubbard model with the anti-bonding single $\pi$-band model for CuAlO$_2$, AgAlO$_2$ and AuAlO$_2$ by using the parameters obtained from ${\it ab\ initio}$ electronic structure calculations. The behavior of $T_c$ in the 2D Delafossite of CuAlO$_2$, AgAlO$_2$ and AuAlO$_2$ and 3D Chalcopyrite of CuFeS$_2$ shows the interesting chemical trend, ${\it i.e.,}$ $T_c$ increases exponentially in the weak coupling regime $|U_{eff}| < W$ ($\sim$ 2 eV) (where $W$ is the band width of Hubbard model) for the hole-doped CuFeS$_2$, and then $T_c$ goes through a maximum when $|U_{eff}| \sim W$ (2.8 eV, 3.5 eV) for the hole-doped AgAlO$_2$ and AuAlO$_2$, and finally $T_c$ decreases with increasing $|U_{eff}|$ in the strong coupling regime, where $|U_{eff}| > W$ (1.7 eV), for the hole-doped CuAlO$_2$. In this strong coupling regime, one can expect that $T_c$ = 1,000 $\sim$ 2,000 K by assuming the relation of the very strong coupling as $2\Delta / k_{\rm B}T_c$ = 50 $\sim$100 and the superconducting gap $\Delta \sim |U_{eff}|$ = 4.53 eV $\sim$ 50,000 K., Comment: 35 pages, 12 figures

We calculate the differential conductance (dI/dV) corresponding to scanning tunneling spectroscopy (STS) measurements for two magnetic atoms adsorbed on a metal surface with the aid of the numerical renormalization group (NRG) technique. We find that the peak structure of the dI/dV spectra near the Fermi level changes gradually as a function of the adatom separation and the coupling between the adatoms and the metal surface conduction band. When the coupling becomes small, the peak disappears and, instead, a dip structure appears near the Fermi level. This dip structure is the manifestation of the strong antiferromagnetic correlation between the localized spins. The gradual change of the dI/dV structure from a peak structure to a dip structure originates from the crossover transition in the two impurity Kondo problem., Comment: 7pages, 7 figures

We present here a novel, cost-effective method for increasing and controlling the ortho para H2 (o p H2) conversion yield. First, we invoke two processes derived from fundamental, surface science insights, based on the effect of molecular orientation on the hydrogen solid surface reaction, i.e., dynamical quantum filtering and steering, and apply them to enhance the o p H2 conversion yield. Second, we find an important factor that can significantly influence the yield i.e., inhomogeneity of spin density distribution. This factor gives us a promising possibility to increase the yield and to find the best catalyst e.g., design of materials that can function as catalysts for the o p H2 conversion., Comment: Uploaded by ICIUS2007 Conference Organizer on behalf of the author(s). 8 pages, 7 figures

We investigate the stable structures of Fe-filled single-walled carbon nanotubes (SWNTs) on Ni(111), using density functional theory calculations. We find stable geometries and electronic states for the nanotube on Ni(111). We propose the possibility that the C-C bonds of carbon nanotube are broken by Fe wire and Ni surface. That is, when Fe-filled SWNT(3, 3) adsorb on Ni(111) surface, SWNT transforms into arch-like structure., Comment: 13 pages, 6 figures, submitted to Japanese Journal of Applied Physics 22 April 2005. submitted to Japanese Journal of Applied Physics 22 April 2005

We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [cf., e-J. Surf. Sci. Nanotech. 2 (2004) 77], regardless of orientation, there is an activation barrier hindering H_2 dissociation at the armchair edges. And once they do get dissociatively adsorbed at the armchair edges, we find that it would be extremely hard to desorb the H from their adsorption sites at the armchair edges. Furthermore, we also found that, consistent with our earlier conclusions [cf., J. Phys. Soc. Jpn. 72 (2003) 1867], it is unlikely that we would find a whole H_2 in between plain graphite sheets., Comment: 4 pages, 5 figures, preprint