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Abstract
We conducted a first-principles examination to determine the most stable position of an icosahedral B12 cluster near a Si(001) surface. We discovered that such a cluster is most stable when its center is located at the fourth layer position from the Si top surface where a Si dimer sits directly overhead. Scanning tunneling microscopy (STM) simulation revealed that Si dimers above the B12 cluster are distinguishable from other dimers in STM images of low sample bias voltages.
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