In this work, we investigate GaN(0001) crystal growth focusing on gas-phase and surface reactions from the viewpoint of metalorganic chemical vapor deposition (MOCVD) by ab initio calculations. We consider the adsorption of compounds of Ga and N atoms on a Ga-covered surface cluster model. For the adsorption of these compounds, it is found that Ga–Ga bonds undesirable for the steady growth appear for alkylgallium with amino group, and the compounds which have coordinate bonds with NH3 can be a solution for this problem, since they do not make Ga–Ga bonds.

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