简介:WeuseamodifiedBecke-JohnsonexchangeplusalocaldensityapproximationcorrelationpotentialwithinthedensityfunctionaltheorytoinvestigatetheelectronicstructuresofHg1-xCdxTeandIn1-xGaxAswithxbeing0,0.25,0.5,0.75,and1.Forbothofthetwoseries,ourcalculatedenergygapsanddielectricfunctions(realpartε1andimaginarypartε2)areinagreementwiththecorrespondingexperimentalresultswithxbeingbetween0and1.Thecalculatedzero-frequencyrefractiveindexvariesgreatlywithxforHg1-xCdxTe,butchangeslittlewithxforIn1-xGaxAs,whichisconsistentwiththerealpartsoftheirdielectricfunctions.Therefore,thisnewapproachissatisfactorytodescribetheelectronicstructuresandtheopticalpropertiesofthesemiconductors.
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简介:New[1+1]and62-membered[2+2]Schiffbasemacrocyclescontaininga2,6-diamidopyridinesubunithavebeensynthesizedbycondensationreactionoftheprecursorspyridine-2,6-dicarboxamideand1,10-bis(20-formylphenyloxy)decaneinthepresenceofphosphoricacidviaaone-potprocess.Thecyclocondensedproductswereeffectivelyisolatedbygelcolumnchromatographyandcharacterizedby~1HNMR,FTIR,massspectrometryandX-rayanalysis.Thetwomacrocycleshaveatwistedstructure,andnotanopen‘circular’conformationinthesolidstate.
简介:The1,1'-binaphtholbasedoligomers3and7with3,3'-acetylene-phenylene-acetylenespacerwerepreparedfromBINOL1.ThehighopticalrotationvalueandCDspectrademonstratedthemainchainchiralityoftheoligomermolecule.TheUV-VISandfluorescentspectraevidencethecharacteristicsofconjugatedstructure.Incomparisonwitholigomer2bearing3,3'-acetylenespacer,theoligomers3and7havelongerefficientconjugationsegment,andtheirfluorescentquantumyields(φ)increased(0.60-0.65versus0.14).Extendingtheeffectiveconjugationsegmentwouldimprovethephotophysicalpropertiesofchiralconjugatedpolymers.``
简介:Newmodelcompound1H,1′H-Bis(benz-Δ^4-imidazoline)2,2′-spiro-titaniumdichloridewaspreparedandthestructureofthecompoundwasdeterminedby1R,MSandelementaryanalysis.
简介:WeinvestigateindetailtheeffectsofR-parityleptonnumberviolationonthedecay~↑b1→b~↑x1^0intheR-parityviolatingminimalsupersymmetricstandardmodel(Rp-MSSM)underthepresentexperimentalconstraintsonRpparameters.Inournumericalcalculationsweconsidertwocasesofinputparametersofthesquarkandsleptonsectors,MsquarkMslepton,forcomparison.TheresultsshowthattherelativeR-parityviolatingcorrectionisnotverysensitivetothemassofthelightestneutralino-0↑x1andthedegenerateR-parityviolatingcouplingparameterλ2′,butstronglydependsonMsquark,Mslepton,tanβandthedegenerateR-parityviolatingcouplingparameterλ1′.Therelativecorrectionisabout-4~3%andcanexceed-6%insomeregionofparameterspace.Therefore,preciseexperimentanalysesonthedecay~↑b1→b~↑x1^0mayprovideaprobeoftheR-parityviolation.
简介:SYNTHESISANDANTI-HUMANIMMUNODEFICIENCYVIRUS-1(HIV-1)ACTIVITYOF9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE(1)ANDITSREGIOISOMER3-(2-PHO...
简介:TwopossiblereactionmechanismsofVS~+(~3∑~-,~1Γ)withCOinthegasphasehavebeenstudiedbyusingB3LYP/TZVPandCCSD(T)/6-311+G(3dr,3pd)methods:theO/Sexchangereaction(VS~++CO→VO~++CS)andtheS-transferreaction(VS~++CO→V~++COS).Thetworeactionsproceedviatwo-stepandone-stepmechanism,respectively.ThebarriersofthetripletandsingletPESsare30.6and50.9kcal/mol,respectively,forO/Sexchangereactionand7.3and50.2kcal/mol,respectively,fortheS-transferreaction.Theresultsindicatethatthetripletgroundstatereactionismorefavorable,andtheS-transferreactionismorefavorablethantheO/Sexchangereaction,whichisingoodagreementwiththeexperimentalobservation.
简介:Inthispaperasimulatedannealing(SA)algorithmispresentedforthe0/1mul-tidimensionalknapsackproblem.Problem-specificknowledgeisincorporatedinthealgorithmdescriptionandevaluationofparametersinordertolookintotheperfor-manceoffinite-timeimplementationsofSA.ComputationalresultsshowthatSAper-formsmuchbetterthanageneticalgorithmintermsofsolutiontime,whilsthavingamodestlossofsolutionquality.
简介:ThispapershowsthattheC1-curvedfiniteelementdevelopedbyBernadoningeneralcannotsatisfytheessentialboundaryconditionsonapproximateboundary.Furthermore,amodifiedC1-curvedfiniteelementisgiven,whichiscompatiblewiththeelementofArgyristriangleandcansatisfythehomogeneousDirichletboundaryconditionsonapproximateboundary.
简介:TheCMSregionalcalorimetertriggersystemdetectssignaturesofelectrons/photons,taus,jets,andmissingandtotaltransverseenergyinadeadtinmesspipelinedarchitecture.Thissystemreceives7000calorimetertreggertowerenergieson1.2Gbanddigitalcoppercableseriallinksandprocessestheminalow-latencypipelineddesignusingcustom-builtelectronics.AttheheartofthesystemistheReceiverCardwhichusesthenewgenerationofgigabitethernetreceiverchipsonamezzaninecardtoconvertserialdatatoparalleldatabeforetransmissionona160MHzbackplaneforfurtherprocessingbycardsthatsumenergiesandidentifyelectronsandjets.Wedescribethealgorithmsandhardwareimplementation,andsummarizethesimulationresultsthatshowthatthissystemiscapableofhandlingtheraterequirementswhiletriggeringonphysicssignalswithhighefficiency.
简介:Fourteennew1-acyl-5-arylbiuretsweresynthesizedbythereactionofarylureaswithacylisocynantes.Thelatterwasobtainedfromacylchlorideandleadcyanateindichloromethane,usingpyridineascatalyst.Thestructuresofcompounds3a-nwereconfirmedbyIR,1HNMRandMSspectra.
简介:Itisoftenstatedthatevencleantokamakdischargesdisruptathighdensity.Onepossibilityisthatsuchdisruptionresultfromtheenergylossarisingfromhydrogenrecyclingattheedgeoftheplasma.thisenergylosscouldleadtoacontractionofthecurrentchannelandtheproductionofadisruptivelyunstableconfiguration.