Density　functional　theory　and　GGA-PW91　exchange　correlation　function　were　performed　to　simulate　the　bonding　behavior　of　hydroxyl　and　epoxy　groups　on　the　graphene　surface.　We　compared　the　different　binding　energies　for　two　epoxy　groups,　as　well　as　one　hydroxyl　group　and　one　epoxy　group　on　all　possible　positions　within　a　6-fold　ring,　respectively.　The　calculated　results　suggest　that　two　oxygen-containing　groups　always　tend　to　bind　with　the　neighboring　carbon　atoms　at　the　opposite　sides.　Moreover,　two　hydroxyl　groups　on　the　meta　position　are　unstable,　and　one　of　the　hydroxyl　groups　easily　migrates　to　the　para　position.　In　contrast　to　the　disperse　arrangement,　the　aggregation　of　multiply　hydroxyl　groups　largely　enhances　the　binding　energy　of　every　hydroxyl　group.　It　is　worth　noting　that　the　binding　sites　and　hydrogen　bonds　play　an　important　role　in　stability.　Our　work　further　points　out　the　number　of　oxygen-containing　groups　and　the　location　of　oxide　region　largely　influence　the　electronic　properties　of　graphene　oxide.　Copyright　©　2013　Editorial　Board　of　Chinese　Journal　Of　Structurnal　Chemistry.