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A model for the formation energies of alanates and boranates
M. J. van Setten, G. A. de Wijs, G. Brocks
We develop a simple model for the formation energies (FEs) of alkali and lkaline earth alanates and boranates, based upon ionic bonding between metal cations and (AlH4)- or (BH4)-…
Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals
Gianluca Giovannetti, Geert Brocks, Jeroen van den Brink
We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab ini…
Electronic structure and optical properties of lightweight metal hydrides
M. J. van Setten, V. A. Popa, G. A. de Wijs +1
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2,…
Surface Dipoles and Work Functions of Alkylthiolates and Fluorinated Alkylthiolates on Au(111)
P. C. Rusu, G. Brocks
We study the dipole formation at the surface formed by -CH3 and -CF3 terminated shortchain alkyl-thiolate monolayers on Au(111). In particular, we monitor the change in work functi…
Work functions of self-assembled monolayers on metal surfaces
Paul C. Rusu, Geert Brocks
Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of o…
Stability of conductance oscillations in monatomic sodium wires
Petr A. Khomyakov, Geert Brocks
We study the stability of conductance oscillations in monatomic sodium wires with respect to structural variations. The geometry, the electronic structure and the electronic potent…