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Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface
Philippe F Weck1, Eunja Kim, Stephen H Lepp
1Department of Chemistry, University of Nevada Las Vegas, Las Vegas, NV 89154, USA. weckp@unlv.nevada.edu
Abstract:
Using first-principles calculations, we have studied successive adsorption of hydrogen atoms on a sp2-bonded boron nitride graphitic sheet. Our calculations show that clustering proceeds through the creation of contiguous H-H orthodimer structures stabilizing the H adsorbate cluster on the BN(0001) surface, leading eventually to the formation of hydrogen-contiguous boat-shaped quartets.
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