Abstract
The forces induced by a steady electric current on several atoms, namely, B, C, N, O, and F, adsorbed on a metallic (5,5) carbon nanotube are calculated using the nonequilibrium Green's function technique combined with density functional theory. Atoms are optimized in bridge positions and are found to be either repelled from the tube (C, N, O, and F) or attracted to it (B). The current-induced forces pull the atoms either in the direction of the electron flow (N, O, and F) or in the opposite direction (B and C). These results can be understood in terms of charge transfer, modification of the electron density, and the chemical bonding properties of the scattering states.
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