密度泛函理論研究金團(tuán)簇和有機(jī)分子之間的相互作用.pdf

1、魯東大學(xué)碩士學(xué)位論文密度泛函理論研究金團(tuán)簇和有機(jī)分子之間的相互作用姓名：李迎春申請學(xué)位級別：碩士專業(yè)：原子與分子物理指導(dǎo)教師：楊傳路20090603魯東大學(xué)碩士學(xué)位論文AbstractBecauseoftheirnovelphysicalandchemicalbehavior，transitionmetalclustershavebeenwidelyappliedinmaterialscience，nanotechnologymicro

2、electronics，physicalchemistry，lifescienceandSOonGoldisauniqueelementinthatithasverylargerelativisticeffectGoldclustershavebeenreceivedconsiderableattentionduringthepastfewyearsTheinterestoriginatesmainlyfromtheremarkable

3、physicalandchemicalpropertiesandapplicationsascatalystThereareseveralreactionsthatcanoccuronnanoparticles，suchascatalysis，corrosion，coating，etcBecauseadsorptionwillbeinvolvedinthefirststepofthereactions，theadsorptionofsm

4、allmoleculesontonanoparticleshasbeenquitewidelystudiedTheadsorptionsamongAu3，5clustersandCH30HmoleculeshavebeeninvestigatedusingdensityfunctionaltheoryThegeometricparameters，vibrationalfrequenciesadsorptionenergiesandMul

5、likenchargesareusedtOanalyzetheinteractionsbetweenAu35clustersandmethanolmoleculesThepresentcalculationsshowthatmorethanonemethanolmoleculeCanbeadsorbedontosmallclustersofgoldions，andthatthisadsorptionisdifferentfromthat

6、ofsinglemoleculeabsorptionTheredshiftofC一0stretchingfrequencydecreasesasthenumberofmethanolmoleculesmincreases，orasgoldclustersizeincreasesThepositivechargeonAu35andthecoordinationnumberoftheadsorptionsitesonthegoldclust

7、erarethedominantfactorsresponsibleforthestrengthoftheinteractionsWehaveobtainedC—OstretchingfrequenciesinAul2(CH30H)complexesthatarebelow931cm～，whichprovidestheoreticalbasisfortheexperimentalobservationbyDietricheta1Thei

8、nteractionsofacetonemoleculeswithAu3andAu5clustershavebeeninvestigatedThegeometries，adsorptionenergiesanddeformationelectrondensitydistributionswereusedtoanalyzetheseinteractionsThepresentcalculationsshowthatseveralaceto

9、nemoleculescallbeadsorbedonsmallgoldclustersMoreoveLtheseadsorptionsareobviouslydifferentfromthecasesthatonlyoneacetonemoleculeisadsorbedItisfoundthatthecoordinationnumberoftheadsorptionsiteongoldclusterisresponsiblefort

10、hestrengthofinteractionsTheeffectsoftheAu0bondlengthsonadsorptionenergiesbetweenAuclustersandacetonemoleculesarealSOexaminedKeywords：DFTrelativisticcalculations；adsorption；methanolmolecule；acetonemolecule；goldcluster；com