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简介：MesoporousLiFePO4/Ccompositescontaining80wt%ofhighlydispersedLiFePO4nanoparticles(4-6nm)werefabricatedusingbimodalmesoporouscarbon(BMC)ascontinuousconductivenetworks.TheuniqueporestructureofBMCnotonlypromisesgoodparticleconnectivityforLiFePO4,butalsoactsasarigidnano-confinementsupportthatcontrolstheparticlesize.Furthermore,thecapacitieswereinvestigatedrespectivelybasedontheweightofLiFePO4andthewholecomposite.Whencalculatedbasedontheweightofthewholecomposite,itis120mAh·g-1at0.1Cofthehighloadingelectrodeand42mAh·g-1at10Cofthelowloadingelectrode.TheelectrochemicalperformanceshowsthathighLiFePO4loadingbenefitslargetapdensityandcontributestotheenergystorageatlowrates,whiletheelectrodewithlowcontentofLiFePO4displayssuperiorhighrateperformance,whichcanmainlybeduetothesmallparticlesize,gooddispersionandhighutilizationoftheactivematerial,thusleadingtoafastionandelectrondiffusion.

简介：通过Cu纳米颗粒掺杂制备了Li[（Ni0.6Co0.2Mn0.2）1-xCux]O2三元正极材料,并通过调节Cu的掺杂量,讨论了Cu的掺入对Li[（Ni0.6Co0.2Mn0.2）1-xCux]O2三元正极材料晶体结构、表面形貌、电化学性能和循环性能等一系列性能的影响,铜掺杂量为x=0.01时,在0.2C倍率下的首次放电比容量达到了219.1mAh/g,经过50次充放电循环之后,剩余比容量为115.4mAh/g。最终结果为Li[（Ni0.6Co0.2Mn0.2）1-xCux]O2中Cu的掺入量为x=0.01时,所得正极材料的电化学性能和循环性能最为优异。

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简介：Theequilibriumgeometries,relativestabilities,andelectronicpropertiesofMnAgm(M=Na,Li;n+m≤7)aswellaspureAgn,Nan,Lin(n≤7)clustersaresystematicallyinvestigatedbymeansofthedensityfunctionaltheory.Theoptimizedgeometriesrevealthatfor2≤n≤7,therearesignificantsimilaritiesingeometryamongpureAgn,Nan,andLinclusters,andthetransitionsfromplanartothree-dimensionalconfigurationsoccuratn=7,7,and6,respectively.Incontrast,thefirstthree-dimensional(3D)structuresareobservedatn+m=5forbothNanAgmandLinAgmclusters.Whenn+m≥5,astrikingfeatureisthatthetrigonalbipyramidbecomesthemainsubunitofLinAgm.Furthermore,dramaticodd-evenalternativebehavioursareobtainedinthefragmentationenergies,secondorderdifferenceenergies,highestoccupiedandlowestunoccupiedmolecularorbitalenergygaps,andchemicalhardnessforbothpureanddopedclusters.Theanalyticresultsexhibitthatclusterswithanevenelectronicconfiguration(2,4,6)possesstheweakestchemicalreactivityandmoreenhancedstability.

简介：用微波高温固相法合成了Er^3+单掺Lu2O3,Li^+与Er^3+共掺Lu2O3及Li^+,Zn^2+,Mg^2+掺杂Lu2O3∶Er^3+的荧光粉。实验表明金属离子Li^+、Zn^2+、Mg^2+、Er^3+掺杂Lu2O3,不影响Lu2O3的立方晶相。扫描电子显微镜测量表明,Li^+掺杂可以有效改善粉体的分散性和形貌,Li^+,Zn^2+,Mg^2+共掺杂获得的粉体颗粒分布更加均匀,粒径范围为80~100nm。379nm激发下,Li^+与Er^3+共掺样品发光较单掺Er^3+样品在565nm处的发光增强了4.5倍,而Li^+、Zn^2+、Mg^2+与Er^3+共掺样品较其发光增强5.3倍。980nm激发下,Li^+与Er^3+共掺样品,Li^+、Zn^2+、Mg^2+与Er^3+共掺样品的发光分别比单掺Er^3+样品在565nm处发光增强23倍与39倍,在662nm处发光强度分别增强20倍与43倍。379nm激发下,较单掺Er3+的样品,掺杂Li^+的样品和Li^+,Zn^2+,Mg^2+和Er^3+共掺的样品荧光寿命均有所增加,而Zn^2+、Er^3+共掺及Mg^2+、Er^3+共掺样品的荧光寿命则有所缩短。

简介：Athree-dimensionalfew-layerreducedgrapheneoxide-wrappedmesoporousLi4Ti5O12（m-LTO@FLRGO）electrodeisproducedusingasimplesolutionfabricationprocess.WhentestedasananodeforLiionbatteries,them-LTO@FL-RGOcompositeexhibitsexcellentratecapabilityandsuperiorcyclelife.Thecapacityofm-LTO@FL-RGOreaches165.4mAhg-1after100cyclesbetween1and2.5Vatarateof1C.Evenatarateof30C,ahighdischargecapacityof115.1mAhg-1isstillobtained,whichisthreetimeshigherthanthepristinemesoporousLi4Ti5O12（m-LTO）.Thegraphenenanosheetsareincorporatedintothem-LTOmicrosphereshomogenously,whichprovideahighconductivenetworkforelectrontransportation.

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简介：利用Gaussian-94计算程序中的B3LYP方法,在6-311+G(2d)6d基组下,对Si5,Si5H3,Si5H6,Si5Li3和Si5Na3原子簇的几何结构进行优化和频率计算.结果表明,Si5原子簇中最稳定的具有D3h对称性的结构中,位于同一平面上的3个Si原子确实具有剩余的成键能力,可以与3个H,Li,Na原子和6个H原子形成稳定的化合物.研究还发现,虽然H,Li和Na都属同一主族,但它们与Si5原子簇中Si原子的键连方式却不同,而且它们的加入,对Si5原子簇的'三角双锥'结构也有不同的影响.

简介：提出了一种求解离子晶体等价格点的单粒子离子Dirac方程方法，确定离子晶体的点电荷电量。利用阴阳离子上分配的价电子数之比，给出了计算离子晶体化学键性质的关单式计算了MX（M=Li、Na、K、Rb、X=F、Cl、Br、I）系列晶体点电产电量值和化学键性质，得到了比较好的结果