96 citations · 443 across the 11 of their papers we have counts for
11 papers
Interaction of chlorine with Stone-Wales de- fects in graphene and carbon nanotubes, and thermodynamical prospects of chlorine-induced nanotube unzipping
M. Ijäs, P. Havu, A. Harju
We study the binding of chlorine atoms to carbon nanotubes and graphene at a Stone-Wales defect and to the sidewalls of pristine nanotubes. We show using ab initio thermodynamics t…
Fracturing graphene by chlorination: a theoretical viewpoint
M. Ijäs, P. Havu, A. Harju
Motivated by the recent photochlorination experiment [B. Li et al., ACS Nano 5, 5957 (2011)], we study theoretically the interaction of chlorine with graphene. In previous theoreti…
Hydrogenated graphene on the silicon dioxide surface
P. Havu, M. Ijäs, A. Harju
Hydrogenation of graphene on the α-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the mat…
Spin-asymmetric graphene nanoribbons in graphane on silicon dioxide
M. Ijäs, P. Havu, A. Harju +1
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the grap…
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT
Paula Havu, Volker Blum, Ville Havu +2
The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some s…
Three real-space discretization techniques in electronic structure calculations
T. Torsti, T. Eirola, J. Enkovaara +13
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the rel…