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20022009
most citedAdsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study

1.7k citations

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10 papers · 1 filter

cond-mat.mtrl-sci200960 cited

The Role of Oxygen at the Interface between Titanium and Carbon Nanotubes

Alexandre Felten, Irene Suarez-Martinez, Xiaoxing Ke +6

We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calc…

cond-mat.mtrl-sci200839 cited

Theoretical study of the stable states of small carbon clusters Cn (n = 2-10)

D. P. Kosimov, A. A. Dzhurakhalov, F. M. Peeters

Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-…

cond-mat.mtrl-sci2008385 cited

Graphene: a perfect nanoballoon

O. Leenaerts, B. Partoens, F. M. Peeters

We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the gra…

cond-mat.mtrl-sci200818 cited

Orbital mixing and nesting in the bilayer manganites LaSrMnO

R. Saniz, M. R. Norman, A. J. Freeman

A first principles study of LaSrMnO compounds for doping levels shows that the low energy electronic structure of the majority spin ca…

cond-mat.mtrl-sci200893 cited

Paramagnetic adsorbates on graphene: a charge transfer analysis

O. Leenaerts, B. Partoens, F. M. Peeters

We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 an…

cond-mat.mtrl-sci2008

Microstructure of precipitates and magnetic domain structure in an annealed Co38Ni33Al29 shape memory alloy

B. Bartova, N. Wiese, D. Schryvers +2

The microstructure of a CoNiAl FSMA was determined by conventional transmission electron microscopy, electron diffraction studies together with advanced microscopy techniques and i…