Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Adsorption Mechanisms of NH3 on Chlorinated Si(100)-2×1 Surface

  • Lee, Hee-Soon (Department of Chemistry, College of Natural Sciences, Kyungpook National University) ;
  • Choi, Cheol-Ho (Department of Chemistry, College of Natural Sciences, Kyungpook National University)
  • Received : 2011.08.29
  • Accepted : 2011.11.10
  • Published : 2012.03.20
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Abstract

The potential energy surfaces of ammonia molecule adsorptions on the symmetrically chlorinated Si(100)-$2{\times}1$ surface were explored with SIMOMM:MP2/6-31G(d). It was found that the initial nucleophilic attack by ammonia nitrogen to the surface Si forms a $S_N2$ type transition state, which eventually leads to an HCl molecular desorption. The second ammonia molecule adsorption requires much less reaction barrier, which can be rationalized by the surface cooperative effect. In general, it was shown that the surface Si-Cl bonds can be easily subjected to the substitution reactions by ammonia molecules yielding symmetric surface Si-$NH_2$ bonds, which can be a good initial template for subsequent surface chemical modifications. The ammonia adsorptions are in general more facile than the corresponding water adsorption, since ammonia is better nucleophile.

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