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Building on our earlier study, we examine the kinetic barriers to decomposition of alane, AlH$_3$, on the Si(001) surface, using the nudged elastic band (NEB) approach within DFT. We find that the initial decomposition to AlH with two H atoms on the surface proceeds without a significant barrier. There are several pathways available to lose the final hydrogen, though these present barriers of up to 1 eV. Incorporation is more challenging, with the initial structures less stable in several cases than the starting structures, just as was found for phosphorus. We identify a stable route for Al incorporation following selective surface hydrogen desorption (e.g. by STM tip). The overall process parallels PH$_3$, and indicates that atomically precise acceptor doping should be possible.
Dimer vacancy (DV) defect complexes in the Si(001)2x1 surface were investigated using high-resolution scanning tunneling microscopy and first principles calculations. We find that under low bias filled-state tunneling conditions, isolated split-off d
Atomic-scale chemical modification of surface-adsorbed ethyl groups on Si(001) was induced and studied by means of scanning tunneling microscopy. Tunneling at sample bias > +1.5V leads to tip-induced C-H cleavage of a $beta$-hydrogen of the covalentl
This paper has been withdrawn by the authors (see text).
The bonding pattern of a covalent semiconductor is disrupted when a surface is cut while keeping a rigid (truncated bulk) geometry. The covalent bonds are partly reformed (with a sizeable energy gain) when reconstruction is allowed. We show that the
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh vacuum (UHV