Hexagon versus trimer formation in in nanowires on Si(111): energetics and quantum conductance.
The structural and electronic properties of the quasi-one-dimensional In/Si(111) surface system are calculated from first principles. It is found that the symmetry lowering of the In chains is energetically favorable, provided neighboring nanowires are correlated, giving rise to a doubling of the surface unit cell both along and perpendicular to the chain direction. The recently suggested formation of hexagons within the In nanowires [C. González, F. Flores, and J. Ortega, Phys. Rev. Lett. 96, 136101 (2006)]--in clear contrast to the trimer formation proposed earlier-drastically modifies the electron transport along the In chains, in agreement with experiment.
Stekolnikov
A A
AA
Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany.
Seino
K
K
Bechstedt
F
F
Wippermann
S
S
Schmidt
W G
WG
Calzolari
A
A
Nardelli
M Buongiorno
MB