Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface.
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.
Weck
Philippe F
PF
Department of Chemistry, University of Nevada Las Vegas, Las Vegas, NV 89154, USA. weckp@unlv.nevada.edu
Kim
Eunja
E
Lepp
Stephen H
SH
Balakrishnan
Naduvalath
N
Sadeghpour
H R
HR