NH3 on Si(001) : Can Gaussian cluster and planewave slab models agree on energetics?
作者： O. Warschkow , T.L. McDonell , N.A. Marks
DOI: 10.1016/J.SUSC.2007.05.017
关键词:
摘要: We critically evaluate the use of cluster and periodic slab models in describing NH3/Si(0 0 1) molecule–surface reaction system. show that considerable discrepancies relative adsorbate energetics originate limitations small commonly used. These turn are consequence balance must be struck between competing demands cluster/slab size, basis set size exchange–correlation model. This leads us to consider ‘‘cluster compound models’’ which results several smaller calculations (separately probing effects model) combined estimate energy a converged � 2007 Elsevier B.V. All rights reserved.
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