ABSTRACT
Asimilarenergycan,however,begainedbyformingaLewisadductbetween +siandsiloxanicoxygen(40],sothatthecarboxylategroupisexpectedto formationizedOBVs.
2.MolecularDynamicsofC02ReactionwiththeE"Center TogetmoreinformationontheinitialstagesofC02addition,abinitiomolecular dynamicssimulationswereperformed.TheCOrE"interactionwasstudiedviathe Car-ParrinellomethodconsideringasystemformedbyaC02moleculeinthe vicinityoftwo(HO)JSi"radicals,originallyatasilicon-silicondistanceof3.5A, roughlycorrespondingtothesilicon-silicondistancebeforethecollisionwhich producedtheE"center.
