Stable Position of B12 Cluster Near Si (001) Surface and Its STM Images

We conducted a first-principles examination to determine the most stable position of an icosahedral B
₁₂
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
₁₂
cluster are distinguishable from other dimers in empty-state STM images.