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Submonolayers of carbon on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>α</mml:mi><mml:mtext>-Fe</mml:mtext></mml:mrow></mml:math>facets: An<i>ab initio</i>study
Motivated by recent in situ studies of carbon nanotube growth from large transition-metal nanoparticles, we study various $\ensuremath{\alpha}$-iron (ferrite) facets at different carbon concentrations using ab initio methods. The studied (110), (100), and (111) facets show qualitatively different behavior when carbon concentration changes. In particular, adsorbed carbon atoms repel each …