758 citations · 914 across the 4 of their papers we have counts for
4 papers
Gold in graphene: in-plane adsorption and diffusion
S. Malola, H. Häkkinen, P. Koskinen
We study the bonding and diffusion of Au in graphene vacancies using density-functional theory. Energetics show that Au adsorbs preferably to double vacancies, steadily in-plane wi…
Comparison of Raman spectra and vibrational density of states between graphene nanoribbons with different edges
S. Malola, H. Häkkinen, P. Koskinen
Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently…
Effects of Bending on Raman-active Vibration Modes of Carbon Nanotubes
Sami Malola, Hannu Häkkinen, Pekka Koskinen
We investigate vibration modes and their Raman activity of single-walled carbon nanotubes that are bent within their intrinsic elastic limits. By implementing novel boundary condit…
Self-passivating edge reconstructions of graphene
Pekka Koskinen, Sami Malola, Hannu Häkkinen
Planar reconstruction patterns at the zigzag and armchair edges of graphene were investigated with density functional theory. It was unexpectedly found that the zigzag edge is meta…