基于密度泛函理論的鉍鈷團(tuán)簇Bi-,m-Co-,n-(m≤12，n≤2)結(jié)構(gòu)和電磁特性的研究.pdf

1、河北師范大學(xué)碩士學(xué)位論文基于密度泛函理論的鉍鈷團(tuán)簇BiCo（m≤12，n≤2）結(jié)構(gòu)和電磁特性的研究姓名：黃淑豫申請(qǐng)學(xué)位級(jí)別：碩士專業(yè)：凝聚態(tài)物理指導(dǎo)教師：謝尊20090407ClustersdopedwithtwocobaltatomshavethorstructuralstabilityfurtherenhancedcomparedtopureBiclusterswiththesametotalnumberofatoms2Bycalc

2、ulatingthenumericalsecondderivativeofthebindingenergiesofBimCo(m=1—12)clustersweshowthat：Bi2CoBhCo，Bi6Co，BigCo，Bil0CoaremagicnumberclustersinstabilityAsforBimC02(m=I8)clusters，Bi2C02，Bi4C02andBiTC02alemagicnumberclusters

3、instructurestabilityNotingthatthemagicnumbersforpureBiclustersareallevennumbers，itmaybeseenthatdopingwithcobaltinduceschangesinthemagicnumbers3Theodd—evenoscillationsoftheHOMOLUMOGapsofpurebismuthclustersarechangedincoba

4、ltdopeddustersOverallthemagnitudeoftheoscillationsdecreaseswinlincreasingclustersizesThemagnitudeofchangewithtwocobaltsdopedinBinclusterdecreasesmoreobviouslywithincreasingclustersizes，whichindicatessomesmallerBincluster

5、withlesscobaltsdopedperformsintheroleofmetal，someperformsintheroleofsemiconductorItchangestosemimetallicofblockduringtheoscillationschanges4ThetotalspinmagneticmomentsofBimCo(m=l12)clusterswithasingledopedcobaltatomareno

6、longerthesameasthoseofpurebismuthclusters，showingchangesintheoddevenoscillationThechangeinthetrendsofthespinmagneticmomentsoftheBimCo(m=112)dustersisparalleltothechangesinthetrendsinthespinmagneticmomentsofthecobaltatoms

7、，F(xiàn)orBimC02(m=18)clusters，thetotalspinmagneticmomentchangeshavethesametrendsasthespinmagneticmomentsofthecobaltatomsintheBimC02(m=18)clustersThisisinagreementwithcorrespondingexperimentalresults，andimpliesthatthespinmagne