Concept

Physique atomique

Publications associées (112)

A finite temperature bridging domain method for MD-FE coupling and application to a contact problem

Jean-François Molinari, Guillaume Anciaux, Srinivasa Babu Ramisetti

A direct multiscale method coupling molecular dynamics to finite element simulations is introduced to study the contact area evolution of rough surfaces under normal loading. First, a description of the difficulties due to using the bridging domain method ...

Elsevier2012

First principles study of electronic and structural properties of the Ge/GeO2 interface

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

The electronic and structural properties of the Ge/GeO2 interface are addressed through a density functional simulation scheme which includes the use of hybrid functionals for achieving accurate band gaps, band offsets and defect levels. The present work d ...

2012

Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction

Efthimios Kaxiras, Sheng Meng, Jun Ren

Molecular heterojunctions, such as the one based on copper phthalocyanine (CuPc) and carbon fullerene (C-60) molecules, are commonly employed in organic photovoltaic cells as electron donor-acceptor pairs. We have investigated the different atomic structur ...

2012

Strong enhancement of forbidden atomic transitions using plasmonic nanostructures

Olivier Martin, Andreas Kern

We investigate the mediation of symmetry-forbidden atomic transitions using plasmonic nanostructures. We show that the excitation of the electric dipole-forbidden, quadrupole-allowed 6 2S1/2 − 5 2D5/2 transition in cesium may be enhanced by more than 6 ord ...

2012

Subangstrom Edge Relaxations Probed by Electron Microscopy in Hexagonal Boron Nitride

Oleg Yazyev

Theoretical research on the two-dimensional crystal structure of hexagonal boron nitride (h-BN) has suggested that the physical properties of h-BN can be tailored for a wealth of applications by controlling the atomic structure of the membrane edges. Unexp ...

Amer Physical Soc2012

Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene

Efthimios Kaxiras, Sheng Meng, Jun Ren

We investigate the atomic structure and electronic properties of monolayers of copper phthalocyanines (CuPc) deposited on epitaxial graphene substrate. We focus in particular on hexadecafluorophthalocyanine (F16CuPc), using both theoretical and experimenta ...

American Institute of Physics2011

Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study

Zeljko Sljivancanin, Alfonso Baldereschi, Vladan Stevanovic

We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...

2010

Submicro- and Nano-Structured Porous Materials for Production of High-Intensity Exotic Radioactive Ion Beams

Sandrina Fernandes

ISOLDE, the CERN Isotope Separator On-line DEvice is a unique source of low energy beams of radioactive isotopes - atomic nuclei that have too many or too few neutrons to be stable. The facility is like a small 'chemical factory', giving the possibility of ...

EPFL2010

ssDNA Binding Reveals the Atomic Structure of Graphene

Aleksandra Radenovic, Andras Kis, Paolo Annibale, Floriano Traversi

We used AFM to investigate the interaction of polyelectrolytes such as ssDNA and dsDNA molecules with graphene as a substrate. Graphene is an appropriate substrate due to its planarity, relatively large surfaces that are detectable via an optical microscop ...

American Chemical Society2010

Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

Alfredo Pasquarello

The microscopic origin of the intermediate phase in two prototypical covalently bonded A(x)B(1-x) network glass forming systems, where A=Ge or Si, B=Se, and 0

2009

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