Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Anders Börjesson"'
Publikováno v:
International Journal of Molecular Sciences
International Journal of Molecular Sciences, Vol 14, Iss 12, Pp 23301-23314 (2013)
Volume 14
Issue 12
Pages 23301-23314
International Journal of Molecular Sciences, Vol 14, Iss 12, Pp 23301-23314 (2013)
Volume 14
Issue 12
Pages 23301-23314
The effect of carbon monoxide (CO) co-adsorption on the dissociation of water on the Ni(111) surface has been studied using density functional theory. The structures of the adsorbed water molecule and of the transition state are changed by the presen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a541a08dd58cc747d1eafd5f5e1323b8
http://europepmc.org/articles/PMC3876046
http://europepmc.org/articles/PMC3876046
Autor:
Mikael Berlin, Kim Bolton, Edvin Erdtman, Anders Börjesson, Peter Ahlström, Thorbjörn Andersson
Publikováno v:
Polymer. 54:2988-2998
Monte Carlo and molecular dynamics simulations were performed to calculate solubility, S, and diffusion, D, coefficients of oxygen and water in polyethylene, and to obtain a molecular-level understanding of the diffusion mechanism. The permeation coe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::000a0237cc47d84ba8a77db05d049d2e
https://doi.org/10.1016/j.polymer.2013.03.065
https://doi.org/10.1016/j.polymer.2013.03.065
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 9:819-825
Density functional theory based on the PW91 and PBE exchange-correlation functionals was used to study processes that are expected to play a key role in single-walled carbon nanotube (SWNT) growth and continued growth. It is shown that Ni clusters ad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9e9378614528ca7122c62449fea24c9
https://doi.org/10.1166/jctn.2012.2102
https://doi.org/10.1166/jctn.2012.2102
Autor:
Anders Börjesson, Kim Bolton
Publikováno v:
The Journal of Physical Chemistry C. 115:24454-24462
We present a model of Ostwald ripening of nanosized clusters and apply it to study the time evolution of metal particles attached to carbon nanotubes. The Ostwald ripening of metal clusters attached to carbon nanotubes differs from that of free metal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10ea946b52c42bac737ccfcdfd29f0a9
https://doi.org/10.1021/jp202328w
https://doi.org/10.1021/jp202328w
Autor:
Anders Börjesson, Kim Bolton
Publikováno v:
The Journal of Physical Chemistry C. 114:18045-18050
Density functional theory calculations were used to investigate the stability of single-walled carbon nanotubes (CNTs) attached to nanoparticles. The total energies and the adhesion energies between the CNTs and the nanoparticles were calculated for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29b2c66295af62bb4f2c5dc5f2ee8c8f
https://doi.org/10.1021/jp1045707
https://doi.org/10.1021/jp1045707
Publikováno v:
Nano Letters
Nano Letters, American Chemical Society, 2009, 9 (3), pp.1117-1120. ⟨10.1021/nl8036245⟩
Nano Letters, 2009, 9 (3), pp.1117-1120. ⟨10.1021/nl8036245⟩
Nano Letters, American Chemical Society, 2009, 9 (3), pp.1117-1120. ⟨10.1021/nl8036245⟩
Nano Letters, 2009, 9 (3), pp.1117-1120. ⟨10.1021/nl8036245⟩
International audience; First principles and tight binding Monte Carlo simulations show that junctions between single-walled carbon nanotubes (SWNTs) and nickel clusters are on the cluster surface, and not at subsurface sites, irrespective of the nan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6abf3f5821594f8b2c8749aa896fc24b
https://doi.org/10.1021/nl8036245
https://doi.org/10.1021/nl8036245
Autor:
Kim Bolton, Feng Ding, Anders Börjesson, Wuming Zhu, Haiming Duan, Arne Rosén, Avetik R. Harutyunyan, Stefano Curtarolo
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 6:1-15
We review our computational studies of the melting temperatures and mechanisms of iron and iron-carbide clusters. Both isolated and supported clusters have been considered, and substrates with different shapes or pores have been simulated. It has bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9cec0ef40b6d8b713f5c0174dd134bd
https://doi.org/10.1166/jctn.2009.1001
https://doi.org/10.1166/jctn.2009.1001
Publikováno v:
Physical Review B. 85
Density functional theory (DFT) and semiempirical tight-binding (TB) methods have been used to study the mechanism of graphene growth in the presence and absence of a catalytic surface. Both DFT and TB geometry optimized structures relevant to graphe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f6bb50cee0b5cdad1feddfa9714ce11
https://doi.org/10.1103/physrevb.85.205448
https://doi.org/10.1103/physrevb.85.205448
Autor:
Kim Bolton, Anders Börjesson
Publikováno v:
ACS nano. 5(2)
The effect of Ostwald ripening of metal particles attached to carbon nanotubes has been studied using density functional theory. It has been confirmed that Ostwald ripening may be responsible for the termination of growth of carbon nanotube forests.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21323a5b7dfefd541e2dcad2abe4880d
https://pubmed.ncbi.nlm.nih.gov/21280581
https://pubmed.ncbi.nlm.nih.gov/21280581
Density-functional theory (DFT) calculations for idealized nucleation processes of (5,5) and (10,0) single-walled carbon nanotubes (SWCNTs) on a 55 atom nickel cluster (Ni-55) showed that it requires a larger chemical potential to grow a carbon islan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a0a04c88cba8630457b5da8b82eb7ef
http://urn.kb.se/resolve?urn=urn:nbn:se:hb:diva-2662
http://urn.kb.se/resolve?urn=urn:nbn:se:hb:diva-2662
