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Phys Rev Lett. 2004 Nov 26;93(22):226102. Epub 2004 Nov 23.

Phosphine dissociation on the Si(001) surface.

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Centre for Quantum Computer Technology, School of Physics, The University of Sydney, Sydney 2006, NSW Australia.


Density functional calculations are performed to identify features observed in STM experiments after phosphine (PH3) dosing of the Si(001) surface. On the basis of a comprehensive survey of possible structures, energetics, and simulated STM images, three prominent STM features are assigned to structures containing surface bound PH2, PH, and P, respectively. Collectively, the assigned features outline for the first time a detailed mechanism of PH3 dissociation and P incorporation on Si(001).

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