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Energetics of Sr adatom interactions on the Mo ( 112 ) surface

Energetics of Sr adatom interactions on the Mo ( 112 ) surface,10.1103/PhysRevB.69.235424,Physical Review B,A. Kiejna,R. M. Nieminen

Energetics of Sr adatom interactions on the Mo ( 112 ) surface  
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First-principles methods are used to investigate the formation and structure of the ordered phases of Sr atoms adsorbed on the furrowed Mo ( 112 ) surface. The energetics of various commensurate and incommensurate adatom structures providing information on lateral interactions between adatoms is determined for coverages 0.11<=Theta<=1 monolayer. It is found that the binding energy of Sr atoms decreases with increasing coverage. The experimentally observed p(8×1) and p(5×1) adatom chains are found to belong to the most favored structures for Theta<0.5 . The energetic difference between these two structures amounts to 20 meV . The experimental work function variation with Sr adatom coverage is very well reproduced. The energy barriers for Sr diffusion along the atomic troughs are calculated and discussed.
Journal: Physical Review B - PHYS REV B , vol. 69, no. 23, 2004
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