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1、TheChemistryofOrganicSiliconCompounds.Volume2EditedbyZviRappoportandYitzhakApeloigCopyright¶1998JohnWiley&Sons,Ltd.ISBN:0-471-96757-2CHAPTER2AmolecularmodelingofthebondedinteractionsofcrystallinesilicaG.V.GIBBSandM.B.BOISEN,JrDepartmentsofGeologicalSciences,MaterialsScienceandEngi
2、neeringandMathematics,VirginiaTech,Blacksburg,VA24061,USAI.INTRODUCTION.....................................103II.BONDLENGTHBONDSTRENGTHVARIATIONSINSILICATESANDRELATEDMOLECULES................................104III.APOTENTIALENERGYSURFACEFORTHESiOSiSKELETONOFTHEDISILICICACIDMOLE
3、CULE........................109IV.BONDCRITICALPOINTPROPERTIESOFTHEELECTRONDENSITYDISTRIBUTIONOFTHESKELETALSiOSiUNIT............113V.AREPRODUCTIONOFTHESTRUCTURESANDRELATEDPROPERTIESOFTHEKNOWNSILICAPOLYMORPHS..........115VI.AGENERATIONOFNEWSTRUCTURETYPESFORSILICA.....115VII.CONCLU
4、DINGREMARKS..............................116VIII.ACKNOWLEDGMENTS................................117IX.REFERENCES.......................................117I.INTRODUCTIONThechemistryoftheanimalandplantworldsisdominatedbyC,O,HandNwhereasthatofthemineralworldisdominatedbySiandO.Indeed
5、,morethan80%ofthevolumeoftheearthscrustisbelievedtoconsistoftheframeworksilicatesquartz(Figure1aseePlate1)andfeldspar(Figure1b)withtheremainingrockformingsilicatesmica,amphibole,pyroxeneandolivine(Figures1c,1d,1eand1f,respectively,seePlates2and3)bringingthegrandtotalvolumetomoreth
6、an96%1.Therefore,itisnotsurprisingthataknowledgeofthebondedinteractionsthatgovernthestructuresandthepropertiesofsilicatesisofcentralimportanceinattemptstounderstandinorganicmaterialsinthenaturalenvironmentandtofindnewusesformineralsinmeetingtheeverincreasingmaterialsneedsofmankind.
7、103104G.V.GibbsandM.B.Boisen,JrThebondedinteractionsinsilicateswererecentlyexaminedinasurveyofobservedandcalculatedstructuresandelectrondensitydistributionsreportedforsiloxaneandsilicicacidmoleculesandsilicapolymorphcrystals2.Employingrelativelyrobustbasissetsthatincludepolarizati
8、onfunctions,theSiObondlengthsand
