Abstract
We conducted a first-principles examination to determine the most stable position of an icosahedral B <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</sub> 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 B <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</sub> cluster are distinguishable from other dimers in empty-state STM images.
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