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Theoretical modelling of tip effects in the pushing manipulation of C60 on the Si(001) surface

N Martsinovich and L Kantorovich

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We present the results of our theoretical studies on the repulsive (pushing) manipulation of a C60 molecule on the Si(001) surface with several scanning tunnelling microscopy tips. We show that, for silicon tips, tip–C60 bonds are formed even with tips that do not initially have dangling bonds, and this tip–C60 interaction drives the manipulation of the molecule. The details of the atomic structure of the tip and its position relative to the molecule do not have a significant effect on the mechanism and the sequence of adsorption configurations during the pushing manipulation of C60 along the trough, where the trough itself provides a guiding effect. The pushing manipulation is thus a very robust process that occurs largely independently of the tip structure. On the other hand, the pushing manipulation across an Si–Si dimer row into the neighbouring trough proceeds in a more complex way, with tip deformation and detachment more likely to occur. We demonstrate the role of tip deformation and tip–molecule bond rearrangement in the continuous manipulation of the molecule. Finally, we calculate and analyse the forces acting on the tip during manipulation and identify characteristic patterns.


PACS

68.35.B- Structure of clean surfaces (and surface reconstruction)

68.37.Ef Scanning tunneling microscopy (including chemistry induced with STM)

68.35.Md Surface thermodynamics, surface energies

61.48.-c Structure of fullerenes and related hollow molecular clusters

68.43.Mn Adsorption kinetics

68.49.Df Molecule scattering from surfaces (energy transfer, resonances, trapping)

Subjects

Surfaces, interfaces and thin films

Condensed matter: structural, mechanical & thermal

Dates

Issue 23 (11 June 2008)

Received 18 February 2008, in final form 11 April 2008

Published 7 May 2008



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