NH3 on Si(0 0 1): Can Gaussian cluster and planewave slab models agree on energetics?

Surface Science

Volumn 601, Issue 14, 2007, Pages 3020-3033

  Warschkow, O ^a   McDonell, T L ^a   Marks, N A ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

Ammonia; Density functional calculations; Energetics; Silicon (0 0 1) surface

Indexed keywords

ENERGETICS; EXCHANGE-CORRELATION MODEL; GAUSSIAN CLUSTER; SILICON (0 0 1) SURFACES;

ADSORBATES; AMMONIA; DENSITY FUNCTIONAL THEORY; SILICON;

SURFACE REACTIONS;

EID: 34447261376     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.05.017     Document Type: Article

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