简介：Thegreenlong-after-glowluminescencefromTb3+-dopedSr2SiO4phosphors,whicharesynthesizedbythehightemperaturesolidstatereactioninareductiveatmosphere,isobservedinthispaper.Theresultsshowthatunderultravioletexcitation,theobtainedphosphorsproduceanintensegreen-lighting-emissionfromtheTb3+,andthegreen-lightinglongafter-glowluminescencerelatedtoTb3+canlasthalfanhouraftertheirradiationsourcehasbeenremoved.Moreover,theeffectsofco-dopingLi+,Dy3+,Er3+,Gd3+,andYb3+withTb3+onthedecaypropertiesandthermoluminescencepropertiesareinvestigatedtoconfirmthelong-after-glowmechanism.

简介：Inthepresentwork,aninterconnectedsandwichcarbon/Si-SiO2/carbonnanospherescompositewaspreparedbytemplatemethodandcarbonthermalvapordeposition（TVD）.ThecarbonconductivelayercannotonlyefficientlyimprovetheelectronicconductivityofSi-basedanode,butalsoplayakeyroleinalleviatingthenegativeeffectfromhugevolumeexpansionoverdischarge/chargeofSi-basedanode.Theresultingmaterialdeliveredareversiblecapacityof1094mAh/g,andexhibitedexcellentcyclingstability.Itkeptareversiblecapacityof1050mAh/gover200cycleswithacapacityretentionof96%.

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简介：运用水热法合成了1个新的配合物[Ni（Phtpy）2]（CH3COO）2（化合物1）,（Phtpy=4′-苯基-2,2′∶6′,2″-三联吡啶）,并通过X-射线单晶衍射方法确定了该化合物的晶体结构.结构分析表明化合物1属于三斜晶系,P-1空间群,晶胞参数a=0.90560（8）nm,b=1.10307（9）nm,c=2.02014（15）nm,α=94.3830（10）°,β=100.9830（10）°,γ=106.3120（10）°,V=1.8831（3）nm3,Z=2,R1=0.0872,wR2=0.1831.配合物中存在3种氢键和多种π-π相互作用,使其成为一个3D配合物.

简介：采用量子化学方法研究了CH2ClO2与NO反应机理.计算结果表明,CH2ClO2＋NO反应的主导产物为CH2ClO＋NO2,CHClO＋HNO2,CHClO＋trans-HONO,CH2O＋trans-ClONO和CH2O＋cis-ClONO.其他产物由于需要跨越的能垒太高或者产物不稳定,对整个反应来讲可以忽略.

简介：InthispaperweusedMOF-5andCu3(BTC)2toseparateCO2/CH4andCH4/N2mixturesunderdynamicconditions.Bothmaterialsweresynthesizedandpelletized,thusallowingforameaningfulcharacterizationinviewofprocessscale-up.ThematerialswerecharacterizedbyX-raydiffraction(XRD)andscanningelectronmicroscopy(SEM).Byperformingbreakthroughexperiments,wefoundthatCu3(BTC)2separatedCO2/CH4slightlybetterthanMOF-5.BecausethecrystalstructureofCu3(BTC)2includesunsaturatedaccessiblemetalsitesformedviadehydration,itpredominantlyinteractedwithCO2moleculesandmoreeasilycapturedthem.Conversely,MOF-5withasuitableporesizeseparatedCH4/N2moreefficientlyinourbreakthroughtest.

简介：ThreeseriesofCeO2/CuOsampleswerepreparedbyimpregnationmethodandcharacterizedbyXRD,N2adsorption-desorption,temperatureprogrammedreduction(TPR),XPSandTEMtechniques.IncomparisonwiththesamplespreparedwithCuOasinitialsupport,thesampleswithCu(OH)2asinitialsupporthavehigherreducibilitiesandsmallerrelativeTPRpeakareas,andalsolargerspecificsurfaceareasatcalcinationtemperaturesof400℃–600℃.Asaresult,Cu(OH)2isbetterthanCuOasinitialsupportforpreferentialoxidationofCOinexcessH2(CO-PROX).Thebestcatalyticperformancewasachievedonthesamplecalcinedat600℃andwithanatomicratioofCe/Cuat40%.XPSanalysesindicatethatmoreinterfacelinkagesCe-O-Cucouldbeformedwhenitwascalcinedat600℃.AndtheatomicratioofCe/Cuat40%ledtoaproperreducibilityforthesampleasillustratedbytheTPRmeasurements.

简介：采用HF/DFT的混合泛函PBE0和UPBE0优化了配合物[Os（PH3）2（CN）2（N^N）]（其中N^N=2,2′-吡啶）的基态和激发态结构.在基态和激发态结构的基础上,利用含时密度泛函理论（TD-DFT）方法,结合极化连续介质（PCM）模型分别计算了它在二氯甲烷（1）、甲醇（2）、气态（3）和乙腈（4）溶液中的吸收和发射光谱.研究结果表明：优化得到的几何结构参数和相应的实验值符合得非常好.在极性较大的溶剂（2和4）中Os—P（1）和Os—C（1）键较长,Os—N（3）键较短,溶剂的极性会影响配合物的电子云分布.配合物在1-4溶剂中的最低能吸收和发射均来自分子轨道68→71的激发,该激发被指认为[d（Os）＋π（CN）＋π（N^N）→π＊（N^N）]的跃迁具有混合的MLCT/LLCT特征.配合物在1-4溶剂中的最低能吸收和发射分别在471,410,488和445nm以及598,536,634和545nm,表明随着溶剂极性的逐渐增大（3〈1〈4〈2）,最低能吸收和发射发生明显的蓝移.这显示出通过改变溶剂极性可以调节配合物的发光颜色.

简介：利用水热方法制备了一个新的过渡金属镉配合物[Cd（1，3-BDC）（L）（H2O）2]·H2O（1，3-H2BDC=间苯二甲酸，L=2-（3-吡啶基）-1H-苯并咪唑），并通过元素分析、红外光谱和X-射线单晶衍射方法确定了该配合物的晶体结构．结构分析表明该配合物属于单斜晶系，P21／c空间群，晶胞参数a=1．01641（6）nm，b=2．08842（12）nm，C=1．00l38（6）nm，β=106．3360（10）°，V=2．0398（2）nm3，Z=4，R1=0．0207，wR2=0．494．配合物中CdⅡ“离子与L配体的1个吡啶N原子、1，3-BDC的4个氧原子和2个配位水的O原子配位，形成七配位的扭曲十面体结构．配体1，3-BDC的桥连相邻的CdⅡ离子形成一维聚合物链，相邻链间通过氢键和π…π作用形成三维超分子网络，并对该配合物的热稳定性和荧光性质进行了研究．

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简介：利用MP2和mPWPW91方法,在6-311G＊＊和6-311＋＋G＊＊基组水平上研究了RDX分别与硝基、氨基和迭氮基取代的氮杂杯[2]-间-芳烃[2]三嗪和氮杂杯[2]-对-芳烃[2]三嗪形成的分子间氢键相互作用,并借助自然键轨道（NBO）和分子中的原子（AIM）理论揭示了氢键的本质.结果表明,氮杂杯[2]-间-芳烃[2]三嗪复合物中氢键主要发生在RDX与三嗪环及其取代基之间;氮杂杯[2]-对-芳烃[2]三嗪复合物中氢键主要发生在RDX与杯芳烃环及其取代基之间.分子间相互作用能在-18.82--40.62kJ/mol之间;经基组叠加误差（BSSE）校正后,相互作用能顺序为e〉f≈b〉a〉c〉d和e′〉b′〉f′〉a′〉d′〉c′.两类复合物中,氨基取代的复合物分子间氢键强于硝基或叠氮基复合物分子间氢键,氨基氮杂杯[2]-对-芳烃[2]三嗪与RDX形成的氢键最强,有望作为降低火炸药感度、进行火炸药废水处理的候选物.为获得稳定性较强的RDX-氨基氮杂杯芳烃超分子炸药,应该选取介电常数较大的溶剂.

简介：QuantumdynamicscalculationsforthetitlereactionH(2S)+S2(X3-Σg)→SH(X2Π)+S(3P)areperformedbyusingagloballyaccuratedoublemany-bodyexpansionpotentialenergysurface[J.Phys.Chem.A1155274(2011)].TheChebyshevrealwavepacketpropagationmethodisemployedtoobtainthedynamicalinformation,suchasreactionprobability,initialstate-specifiedintegralcrosssection,andthermalrateconstant.Itisfoundnotonlythatthereisareactionthresholdnear0.7eVinbothreactionprobabilitiesandintegralcrosssectioncurves,butalsothatboththeprobabilityandcrosssectionincreasefirstlyandthendecreaseasthecollisionenergyincreases.Theexistenceoftheresonancestructureinboththeprobabilityandcrosssectioncurvesisascribedtothedeeppotentialwell.Thecalculationoftherateconstantrevealsthatthereactionoccurringonthepotentialenergysurfaceoftheground-stateHS2isslowtotakeplace.

简介：AnewSnO_2-Fe_2O_3/SWCNTs(single-walledcarbonnanotubes)ternarynanocompositewasfirstsynthesizedbyafacilehydrothermalapproach.SnO_2andFe_2O_3nanoparticles(NPs)werehomogeneouslylocatedonthesurfaceofSWCNTs,asconfirmedbyX-raydiffraction(XRD),transmissionelectronmicroscope(TEM)andenergydispersiveX-rayspectroscopy(EDX).Duetothesynergisticeffectofdifferentcomponents,theassynthesizedSnO_2-Fe_2O_3/SWCNTscompositeasananodematerialforlithium-ionbatteriesexhibitedexcellentelectrochemicalperformancewithahighcapacityof692mAh·g~(-1)whichcouldbemaintainedafter50cyclesat200mA·g~(-1).Evenatahighrateof2000mA·g~(-1),thecapacitywasstillremainedat656mAh·g~(-1).

简介：Thereisagrowingsupportforthelowlyingscalarmesonsf0(500),f0(980),a0(980),and(800)tobegenerateddynamicallyfromtheinteractionofpseudoscalarmesons,whilethecaseofthenextsetofscalarresonancesathigherenergies,f0(1370),f0(1710),K0(1430)ismoreaquestionofdebate.Soisthecaseofthetensorresonancesf2(1270),f′2(1525),K2(1430).AnewperspectiveonthesestateshasbeenofferedinRef.[1]wherethef0(1370)andf2(1270)resonancesareshowntobegeneratedfromtheinteractionprovidedbythelocalhiddengaugeLagrangiansimplementingunitarization.Itisshownthattheideaofthenatureofthesestatesasvectormeson-vectormesoncompositestateshasbeentestedinmanyreactions.Yet,thepermanentdiscussionoftheissuedemandsextrachecksforotherobservablesand,inthissense,theweakdecaysbringanewsourceofvaluableinformationthatshouldservetotestdifferentmodels.

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简介：让M<啜class=“a-plus-plus”>n一光滑关门与n歧管一局部地标准(<潜水艇class=“a-plus-plus”>2)n-action。这份报纸处理关系在之中现代派M的2个Betti数字<啜class=“a-plus-plus”>n,现代派2个Betti数字和行动的轨道空间的h向量。

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简介：The(2+1)-dimensionalBKPequationintheHirotabilinearformisstudiedduringthiswork.WronskianandGrammiantechniquesareappliedtotheconstructionofWronskianandGrammiansolutionsofthisequation,respectively.ItisshownthatthesesolutionscanbeexpressedasnotonlyPfaffiansbutalsoWronskiansandGrammians.

简介：采用溶胶-凝胶法制备了Pt/Bi3.15Nd0.85Ti3O12/SrTiO3/Si多层电容即金属-铁电层-绝缘层-半导体结构,并对其电学性能进行了测试与分析。获得的存储窗口电压约为2.5V,漏电流密度低于10-8A·cm-2,保持时间达7.5h以上。制备的SrTiO3薄膜表现出较高的介电性和较好的绝缘性。