First-principles study of carbon atoms adsorbed on MgO(100) related to graphene growth

• Published in: Current applied physics Vol. 13; no. 2; pp. 327 - 330
• Main Authors: Ryou, Junga, Hong, Suklyun
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2013; 한국물리학회
• Subjects: Adsorption; Atomic structure; Binding; Carbon; First-principles study; Graphene; magnesium oxide; Mathematical analysis; MBE growth; MgO; Oxides; oxygen; physics; Surface chemistry; 물리학; First-principles study; MgO; Graphene; MBE growth
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2012.05.043

We have performed density functional theory calculations to understand the initial growth of graphene by studying the adsorption of carbon atoms on the oxide substrates such as magnesium oxide. For adsorption behaviors of carbon atoms on the MgO(100) surface, their adsorption geometries and binding energies are calculated. The binding of a carbon atom is the most stable at the on-top oxygen site on MgO(100). Such strong C–O binding is analyzed by examining the projected density of states. Then, we also increase the number of carbon atoms on MgO(100) to investigate their adsorption behaviors. Due to strong binding between carbon atoms, adsorbed carbon atoms form chain-like or graphene-like structures on the surface. Combined with relatively strong C–O binding, this result may explain the graphene growth on MgO(100) observed in available experiments. ► We perform first-principles calculations to understand the initial growth of graphene. ► We investigate adsorption behaviors of carbon atoms on the MgO(100) surface. ► The C–O binding is analyzed in terms of the projected density of states. ► Carbon atoms form chain-like or graphene-like structures on MgO(100). ► Both C–O and C–C interactions may explain the graphene growth observed in experiment.