The first member of a new class of phthalocyanine-based metal–organic frameworks, MOF-IP, has been synthesized in order to gauge the potential of this type of materials for hydrogen storage. Preliminary studies indicate that MOF-IP is a robust material with a hydrogen uptake capacity of...

In this work, the p-type doping of the SA type stepped Ge(100) surface by a diborane (B2H6) gas flow has been simulated by the possible dissociation and adsorption models. The most probable dissociation model of B2H6 and adsorption models of the fragments of B2H6 on the stepped Ge(100) surface...

This study presents an ab initio investigation of the interaction of Al5H12 with the alloying transition elements (TM) in the TMAl5H12 (TM = Ti, V, Fe, Co and Ni). Hydrogen atoms are found to prefer the tetrahedral sites in the fcc Al bulk system with a binding energy that is more energetically...

Interaction of CO and NO molecules by different orientations on (BN)n=3-5 clusters have been studied at the B3LYP/6-311+G* level of theory. Total electronic energies have been corrected for geometrical counterpoise (gCP) and dispersion (D3) energies at the B3LYP/6-31G* level. Formation of a new...

A systematic study of unrelaxed and relaxed surface characters on the TiO2 (101) surface has been carried out by first-principles calculations using plane-wave pseudopotential method. We find that O2c atoms have an inward relaxation of 0.012 Å and Ti5c atoms have an outward relaxation of 0.155...

In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of...

The co-adsorption of carbon monoxide and benzene on Co(0001) has been studied using density functional calculations. We used the ordered $(\sqrt 7 \times \sqrt 7\/)\ R19^{\circ}$ surface unit cell. A comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The...