Concept

Géométrie moléculaire pyramidale trigonale

Publications associées (19)

Stabilization of bimolecular islands on ultrathin NaCl films by a vicinal substrate

The structure of ultrathin NaCl films on Au(1 1 1) and on Au(11 12 12), as well as the one of bimolecular 3,4,9,10-perylenetetracarboxylic diimide (PTCDI) and 1,4-bis-(2,4-diamino-1,3,5,-triazine)-benzene (BDATB) islands on NaCl films on both surfaces have ...

Elsevier2009

On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study

Ursula Röthlisberger, Ivano Tavernelli

We have investigated the mechanism of proton transfer in the lowest photoexcited state of 7-hydroxyquinoline·(NH3)3 using TDDFT based molecular dynamics. We observe a concerted mechanism according to which all protons are transferred simultaneously in a fa ...

2009

What governs nitrogen configuration in substituted aminophosphines?

Matthew Wodrich, Pierre-Yves Morgantini

The trigonal planar geometry of the nitrogen atom in commonly used phosphoramidite ligands is not in line with the traditional valence shell electron pair repulsion (VSEPR) model. In this work, the effects governing nitrogen configuration in several substi ...

2008

Dewaxing process using zeolites MTT and GON

Berend Smit

Dewaxing process using zeolites mtt and gon. Maesen, Theodorus Ludovicus Michael; Smit, Berend; Beerdsen, Edith. (Chevron U.S.A. Inc., USA). U.S. Pat. Appl. Publ. (2007), 5pp. CODEN: USXXCO US 2007029229 A1 20070208 Patent written in English. Application: ...

2007

Site- and energy-controlled pyramidal quantum dot heterostructures

Elyahou Kapon, Benjamin Dwir, Marc-André Dupertuis, Klaus Leifer, Martin Henrik Baier

The formation mechanisms, structure and optoelectronic properties of Ga(In)As/(Al)GaAs quantum dot (QD) heterostructures grown by organometallic chemical vapor deposition on patterned (111)B GaAs substrates are reviewed. With this approach, it is possible ...

2004

Raman spectra of disordered oxides from first principles

Paolo Umari

This thesis is devoted to the study of Raman scattering from first-principles. We develop two different methods to calculate Raman spectra of large model structures. The first method concerns the extension of the perturbative variational approach for the c ...

EPFL2003

Maximally localized Wannier functions in antiferromagnetic MnO within the FLAPW formalism

Nicola Marzari, Michel Posternak

We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...

2002

sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation

Alfredo Pasquarello

Using a combined experimental and theoretical approach, we address C 1s core-level shifts in amorphous carbon. Experimental results are obtained by x-ray photoelectron spectroscopy (XPS) and electron-energy-loss spectroscopy (EELS) on thin-film samples of ...

2002

Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2

Alfredo Pasquarello, Roberto Car

The vibrational properties of amorphous SiO2 were studied within first-principles density functional theory. The calculated spectrum is in good agreement with neutron data, showing, in particular, a double peak in the high-frequency region. This doublet re ...

1997

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