Taner Yildirim

TL;DR: In this article, first-principles density-functional theory calculations and neutron scattering measurements of rhenium diboride were used to obtain the properties of the material.

TL;DR: In this paper, the authors predict new forms of carbon consisting of one-and two-dimensional networks of interlinked single-wall carbon nanotubes, some of which are energetically more stable than van der Waals packing of the Nanotubes on a hexagonal lattice.

TL;DR: In this article, a carborane-based metal-organic framework (MOF), NU-135, has been synthesized and characterized, which exhibits a pore volume of 1.02 cm3/g and a gravimetric BET surface area of ca. 2600 m2/g.

Abstract: Nanoporous metal−organic frameworks (MOFs) are promising materials for methane sorption and storage. Using neutron powder diffraction, we have directly determined the methane sorption sites in two prototypical MOF materials: zeolitic imidazolate framework-8 (ZIF-8, Zn6(N2C4H5)12) and metal−organic framework-5 (MOF-5, Zn4O13(C8H4)3). The primary methane adsorption sites are associated with the organic linkers in ZIF-8 and the metal oxide clusters in MOF-5. Methane molecules on these primary sites possess well-defined orientations, implying relatively strong binding with the framework. With higher methane loading, extra methane molecules populate the secondary sites and are confined in the framework. The confined methanes are orientationally disordered and stabilized by the intermolecular interactions. Below 100 K a maximum of ∼18 and ∼24 methane molecules per formula unit can be stored in ZIF-8 and MOF-5, corresponding to ∼20 and ∼50 wt % storage capacities, respectively. An unusual reversible methane-indu...

TL;DR: In this article, an extensive and systematic analysis of the oxygenation of semiconducting and metallic single-wall carbon nanotubes by using the first principles pseudopotential plane wave method is presented.