Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII

Autor: L. J. Karssemeijer, Annalisa Fasolino

Publikováno v: Surface Science, 605, 17-18, pp. 1611-1615
Surface Science, 605, 1611-1615

We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order potentials.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::712491de834983b61b92e3a4d4150e23
https://doi.org/10.1016/j.susc.2010.10.036

CO DIFFUSION INTO AMORPHOUS H2O ICES

Autor: Karin I. Öberg, Katherine E. Shulenberger, L. J. Karssemeijer, Herma M. Cuppen, Trish Lauck, Mahesh Rajappan

Publikováno v: The Astrophysical Journal, 801, 2
The Astrophysical Journal, 801

The mobility of atoms, molecules and radicals in icy grain mantles regulate ice restructuring, desorption, and chemistry in astrophysical environments. Interstellar ices are dominated by H2O, and diffusion on external and internal (pore) surfaces of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::751b90f7600b96fb2ce2839223d17525
https://doi.org/10.1088/0004-637X/801/2/118

Interactions of adsorbed CO₂ on water ice at low temperatures

Autor: L J, Karssemeijer, G A, de Wijs, H M, Cuppen

Publikováno v: Physical chemistry chemical physics : PCCP. 16(29)

We present a computational study into the adsorption properties of CO2 on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy mantles of interste

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::7fc2822985e0fd382e8d319f3fb8df1e
https://pubmed.ncbi.nlm.nih.gov/24955794

Interactions of adsorbed co2 on water ice at low temperatures

Autor: Herma M. Cuppen, G.A. de Wijs, L. J. Karssemeijer

Publikováno v: PCCP Physical Chemistry Chemical Physics, 16, 29, pp. 15630-15639
PCCP Physical Chemistry Chemical Physics, 16, 15630-15639

We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy mantles of inter

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89586ec54d987bc13036423817fd59dc
https://doi.org/10.1039/c4cp01622j

Long-timescale simulations of diffusion in molecular solids

Autor: Hannes Jónsson, Andreas Pedersen, L. J. Karssemeijer, Herma M. Cuppen

Publikováno v: PCCP Physical Chemistry Chemical Physics, 14, 10844-10852
PCCP Physical Chemistry Chemical Physics, 14, 31, pp. 10844-10852
Physical Chemistry Chemical Physics

Kinetic processes play a crucial role in the formation and evolution of molecular layers. In this perspective we argue that adaptive kinetic Monte Carlo is a powerful simulation technique for determining key kinetic processes in molecular solids. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1cea246cba542308ac7dd9dd99414c8
http://hdl.handle.net/2066/103481