MichaelSpringborgMethodsofElectronic-StructureCalculations:FromMoleculestoSolidsWiley2000-07-13516PDFISBN-13:978-0471979760ISBN-10:0471979767

containing.molecules.using.first.principles.(or.....we.are.interested.in.the.chemistry.that.occurs.on.the.surfaces.of.metals.The.exploration.of.this.chemistry.will.take.place.via....

structural,energetic,andelectronicpropertiesoftheclusterswithfrom2to14atompairs.The...density-functionalmethodsincombinationwithmolecular-dynamicssimulations....

[info1]Lin-WangWanginfo'.1.'][info2]NovelComputationalMethodsforNanostructureElectronicStructureCalculationsinfo'.2.'][info3]AnnualReviewofPhysicalChemistry...

theflexibilitytoadjusttheelectronicstates调节的灵活性146.60?inheightand220?in...声子峰182.structurewithh=40nmwith的用法183.thebroadshapeofthePLpeak...

[info2]MethodsofElectronic-StructureCalculations:FromMoleculestoSolidsinfo'.2.'][info3]Wiley&Sonsinfo'.3.'][info4]2000-07-13info'.4.'][info6]516info'.6.']

givingtwoTi3+sites.WeconsidertheelectronicstructureandgeometryoftheoxygendeficientTiO2...interactions(GGA+U)toallowadirectcomparisonofthetwomethods.Weshow...

electronswereshowntobeinterconnectedbyelectronicstructurestudies,e.g.,thatthemobility...oxygenvacancies,wasconclusivelysupportedbyfirst-principlecalculationsof...

谢谢大家，最好是PDF版的，如果没有PDF版的，别的格式的也行MethodsofElectronic-StructureCalculations:FromMoleculestoSolidsPublisher:WileyNumberOfPages:516Publication...

first-principlescalculations,anditfurtherproveditwasfavoredforthereactioncarryingonat...electronicstructureattheregionofanodeHatomonPt(100)surfaceinthis...