Publication

First-principles molecular-dynamics study of metal-supported nanosystems

Publications associées (80)

Enhanced thermal stability and spin-lattice relaxation rate of N@C-60 inside carbon nanotubes

László Forró, Bálint Náfrádi, Sándor Tóth

We studied the temperature stability of the endohedral fullerene molecule N@C-60 inside single-wall carbon nanotubes using electron-spin-resonance spectroscopy. We found that the nitrogen escapes at higher temperatures in the encapsulated material as compa ...

2008

Bulk aluminum at high pressure: A first-principles study

Nicola Marzari

The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from first principles at pressures up to 2500 GPa - soon within reach of ...

2008

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Alfredo Pasquarello, Peter Broqvist, Fabien Devynck

Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...

2007

First principles investigation of defects at interfaces between silicon and amorphous high-kappa oxides

Alfredo Pasquarello, Peter Broqvist

Experimental characterization is facing severe difficulties in elucidating the nature of defects at interfaces between silicon and amorphous high-kappa oxides. This motivates recourse to first principle simulation approaches based on density functional the ...

2007

Car-Parrinello molecular dynamics in the DFT+U formalism: Structure and energetics of solvated ferrous and ferric ions

Nicola Marzari, Matteo Cococcioni

We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework. with the goal of bringing the accuracy of the DFT + U approach to finite-temperature simulations, especially for li ...

2007

Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation

Alfredo Pasquarello, Peter Broqvist

Oxygen vacancy migration is studied in monoclinic HfO2 and across its interface with SiO2 through density functional calculations. In HfO2, long-range diffusion shows activation barriers of 2.4 and 0.7 eV for the neutral and doubly positively charged vacan ...

2007

Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment

Marco Grioni, Christian Reinhard Ast, Luca Moreschini, Daniela Pacilè

We have studied by angle-resolved photoelectron spectroscopy (ARPES) the band structure of the ordered surface alloy obtained by the deposition of 0.33 monolayers of Pb on the Ag(111) surface. We observe several dispersing features which are well described ...

2006

Dynamical structure, bonding, and thermodynamics of the superionic sublattice in alpha-AgI

Nicola Marzari

We characterize the superionic phase transition and the lattice and electronic structures of the archetypal type-I superionic conductor alpha-AgI using extensive first-principles molecular dynamics calculations. We find that superionicity is signaled by a ...

2006

Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics

Nicola Marzari, Matteo Cococcioni

A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an e ...

2006

Low-dimensional supramolecular architectures at metal surfaces

Sebastian Stepanow

This thesis is concerned with supramolecular architectures assembled at metal surfaces. The investigations pursued two objectives. On the one hand, the focus was placed on the fabrication of low-dimensional surface-supported network structures by applying ...

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