CASTEP文章汇总.docx

CASTEP文章汇总.docx

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CASTEP文章汇总

1.MengHuetal., 

Compressedcarbonnanotubes:

Afamilyofnewmultifunctionalcarbonallotropes, 

ScientificReports 3 （2013）1331（ abstract ）

2.LeiKang,ZheshuaiLin,JinguiQin&ChuangtianChen, 

Twonovelnonlinearopticalcarbonatesinthedeep-ultravioletregion:

KBeCO3FandRbAlCO3F2, 

ScientificReports 3 （2013）1366（ abstract ）

3.ZongyanZhaoetal., 

First-principlesstudyonthedopingeffectsofnitrogenontheelectronicstructureandopticalpropertiesofCu2O, 

RSCAdvances 3 （2013）84–90（ abstract ）

4.G.J.Lietal., 

Roleofcovalenthybridizationinthemartensiticstructureandmagneticpropertiesofshape-memoryalloys:

ThecaseofNi50Mn5+xGa35-xCu10, 

AppliedPhysicsLetters 102 （2013）062407（ abstract ）

5.JiaLi,HongdongLi,ZhigangWang,andGuangtianZou, 

Structure,magnetic,andelectronicpropertiesofhydrogenatedtwo-dimensionaldiamondfilms, 

AppliedPhysicsLetters 102 （2013）073114（ abstract ）

6.YuzhengGuo,LiangLin,andJohnRobertson, 

NitrogenpassivationatGaAs:

Al2O3 interfaces, 

AppliedPhysicsLetters 102 （2013）091606（ abstract ）

7.JianLietal., 

Interfacialpropertiesandelectronicstructureofβ-SiC（111）/α-Ti（0001）:

Afirstprinciplestudy, 

JournalofAppliedPhysics 113 （2013）023516（ abstract ）

8.Ming-HsienLeeetal., 

ElectronicbandstructuresofGe1-xSnx semiconductors:

Afirst-principlesdensityfunctionaltheorystudy, 

JournalofAppliedPhysics 113 （2013）063517（ abstract ）

9.BohdanSchatschneideretal., 

Electrodynamicresponseandstabilityofmolecularcrystals, 

PhysicalReviewB 87 （2013）060104（ abstract ）

10.A.P.Litvinchuk,PhoungDoan,ZhongjiaTang,andArnoldM.Guloy, 

LatticedynamicsofTi-basedpnictidesuperconductorsBa1-xNaxTi2Sb2O, 

PhysicalReviewB 87 （2013）064505（ abstract ）

11.N.D.Todorovetal., 

RamanspectroscopyandlatticedynamicalcalculationsofSc2O3 singlecrystals, 

PhysicalReviewB 87 （2013）104301（ abstract ）

12.V.G.Hadjiev,D.De,H.B.Peng,J.Manongdo,andA.M.Guloy, 

PhononprobeoflocalstrainsinSnSxSe2-x mixedcrystals, 

PhysicalReviewB 87 （2013）104302（ abstract ）

13.RolandGillen,StewartJ.Clark,andJohnRobertson, 

Natureoftheelectronicbandgapinlanthanideoxides, 

PhysicalReviewB 87 （2013）125116（ abstract ）

14.MichaelBusch,ElisabetAhlberg,andItaiPanas, 

WaterOxidationonMnOx andIrOx:

WhySimilarPerformance?

J.Phys.Chem.C 117 （2013）288–292（ abstract ）

15.KarenE.Johnston,MartinR.Mitchell,FredericBlanc,PhilipLightfoot,andSharonE.Ashbrook, 

StructuralStudyofLa1-xYxScO3,CombiningNeutronDiffraction,Solid-StateNMR,andFirst-PrinciplesDFTCalculations, 

J.Phys.Chem.C 117 （2013）2252–2265（ abstract ）

16.ZheSheetal., 

AccommodationofLatticeMismatchinaThiolSelf-AssembledMonolayer, 

J.Phys.Chem.C 117 （2013）4647–4656（ abstract ）

17.Q.Q.Dai,Y.F.Zhu,andQ.Jiang, 

ElectronicandMagneticEngineeringinZigzagGrapheneNanoribbonsHavingaTopologicalLineDefectatDifferentPositionswithorwithoutStrain, 

J.Phys.Chem.C 117 （2013）4791–4799（ abstract ）

18.PayamKaghazchi, 

Theoreticalstudiesoflithiumincorporationintoα-Sn（100）, 

JournalofChemicalPhysics 138 （2013）054706（ abstract ）

19.LukeA.O'DellandAndreasBrinkmann, 

14NovertoneNMRspectraundermagicanglespinning:

Experimentsandnumericallyexactsimulations, 

JournalofChemicalPhysics 138 （2013）064201（ abstract ）

20.LiweiShietal., 

Structural,elastic,electronicanddynamicalpropertiesofBa2MgWO6 doubleperovskiteunderpressurefromfirstprinciples, 

TheEuropeanPhysicalJournalB 86 （2013）9（ abstract ）

21.XiaoyuDongetal., 

M2Cd3B16O28 （M=Rb,Cs）:

TwoIsostructuralAlkaliCadmiumBorateswithaNewTypeofBorateLayer, 

EuropeanJournalofInorganicChemistry （2013）203–207（ abstract ）

22.JianZhouetal., 

Thefirstexamplesofthiogermanateanion[GeS3（SH）]3- asabridgingligandtoalanthanidecomplex, 

DaltonTransactions 42 （2013）1961–1964（ abstract ）

23.JohnM.Griffin,AndrewJ.Berry,DanielJ.Frost,StephenWimperisandSharonE.Ashbrook, 

WaterintheEarth'smantle:

asolid-stateNMRstudyofhydrouswadsleyite, 

ChemicalScience 4 （2013）1523–1538（ abstract ）

24.BorKaeChang,PaulD.BristoweandAnthonyK.Cheetham, 

ComputationalstudiesontheadsorptionofCO2 intheflexibleperfluorinatedmetal-organicframeworkzinc1,2-bis（4-pyridyl）ethanetetrafluoroterephthalate, 

PhysicalChemistryChemicalPhysics 15 （2013）176–182（ abstract ）

25.YachunWang,TiankaiYao,Jin-LeiYao,JingwuZhangandHuiyangGou, 

DoestherealReN2 havetheMoS2 structure?

PhysicalChemistryChemicalPhysics 15 （2013）183–187（ abstract ）

26.RamyNashed,WalidM.I.Hassan,YeheaIsmailandNagehK.Allam, 

Unravellingtheinterplayofcrystalstructureandelectronicbandstructureoftantalumoxide（Ta2O5）, 

PhysicalChemistryChemicalPhysics 15 （2013）1352–1357（ abstract ）

27.RiccardaCaputo,ArkadiuszKupczak,WieslawaSikoraandAdemTekin, 

Abinitiocrystalstructurepredictionbycombiningsymmetryanalysisrepresentationsandtotalenergycalculations.AninsightintothestructureofMg（BH4）2, 

PhysicalChemistryChemicalPhysics 15 （2013）1471–1480（ abstract ）

28.TomaszPawlak,MagdalenaJaworskaandMarekJ.Potrzebowski, 

NMRcrystallographyofα-poly（L-lactide）, 

PhysicalChemistryChemicalPhysics 15 （2013）3137–3145（ abstract ）

29.ZhengWangetal., 

Template-freesynthesisof3DNb3O3Fhierarchicalnanostructuresandenhancedphotocatalyticactivities, 

PhysicalChemistryChemicalPhysics 15 （2013）3249–3255（ abstract ）

30.KristineLiao,VittorioFiorin,DavidS.D.Gunn,StephenJ.JenkinsandDavidA.King, 

Single-crystaladsorptioncalorimetryanddensityfunctionaltheoryofCOchemisorptiononfccCo{110}, 

PhysicalChemistryChemicalPhysics 15 （2013）4059–4065（ abstract ）

31.JarkkoVahakangas,SuviIkalainen,PerttuLanttoandJuhaVaara, 

Nuclearmagneticresonancepredictionsforgraphenes:

concentricfinitemodelsandextrapolationtolargesystems, 

PhysicalChemistryChemicalPhysics 15 （2013）4634–4641（ abstract ）

32.ShaobinTang,JianpingYuandLiangxianLiu, 

Tunabledopingandbandgapofgrapheneonfunctionalizedhexagonalboronnitridewithhydrogenandfluorine, 

PhysicalChemistryChemicalPhysics 15 （2013）5067–5077（ abstract ）

33.EvgeniyPapulovskiy,AlexandreA.Shubin,VictorV.Terskikh,ChrisJ.PickardandOlgaB.Lapina, 

Theoreticalandexperimentalinsightsintoapplicabilityofsolid-state 93NbNMRincatalysis, 

PhysicalChemistryChemicalPhysics 15 （2013）5115–5131（ abstract ）

34.Zhao-YongJiao,Shu-HongMa,Xian-ZhouZhangandXiao-FenHuang, 

Pressure-inducedeffectsonelasticandmechanicalpropertiesofTiCandTiN:

ADFTstudy, 

EurophysicsLetters 101 （2013）46002（ abstract ）

35.JonglakChoi,NacoleKing,andPaulA.Maggard, 

MetastableCu（I）-NiobateSemiconductorwithaLow-Temperature,Nanoparticle-MediatedSynthesis, 

ACSNano 7 （2013）1699–1708（ abstract ）

36.WeiWangetal., 

MicrosphericNa2Ti3O7 consistingoftinynanotubes:

ananodematerialforsodium-ionbatterieswithultrafastcharge-dischargerates, 

Nanoscale 5 （2013）594–599（ abstract ）

37.MasaakiKitanoetal., 

ProtonatedTitanateNanotubeswithLewisandBronstedAcidity:

RelationshipbetweenNanotubeStructureandCatalyticActivity, 

ChemistryofMaterials 25 （2013）385–393（ abstract ）

38.Xin-ZhengLietal., 

Classicalandquantumorderingofprotonsincoldsolidhydrogenundermegabarpressures, 

JournalofPhysics:

CondensedMatter 25 （2013）085402（ abstract ）

39.RajkrishnaDutta,SebahaddinAlptekinandNibirMandal, 

Electronicstructure,opticalpropertiesandthemechanismoftheB3-B8phasetransitionofBeSe:

insightsfromhybridfunctionals,latticedynamicsandNPHmoleculardynamics, 

JournalofPhysics:

CondensedMatter 25 （2013）125401（ abstract ）

40.XiaoDongetal., 

Anabinitiostudyonthetransitionpathsfromgraphitetodiamondunderpressure, 

JournalofPhysics:

CondensedMatter 25 （2013）145402（ abstract ）

41.RolandGillenandJohnRobertson, 

AccuratescreenedexchangebandstructuresforthetransitionmetalmonoxidesMnO,FeO,CoOandNiO, 

JournalofPhysics:

CondensedMatter 25 （2013）165502（ abstract ）

42.ZZheng,NLiuandNingLu, 

First-principlesstudiesofpeptidefibres, 

JournalofPhysicsD:

AppliedPhysics 46 （2013）075101（ abstract ）

43.XiaoliWangetal., 

Predictednovelmetallicmetastablephasesofpolymericnitrogenathighpressures,

NewJournalofPhysics 15 （2013）013010（ abstract ）

44.KaiGuoetal., 

TernaryMetastableNitridesε-Fe2TMN（TM =Co,Ni）:

High-Pressure,High-TemperatureSynthesis,CrystalStructure,ThermalStability,andMagneticProperties, 

ChemistryofMaterials 24 （2013）4600–4606（ abstract ）

45.YulongSunetal., 

NewinsightsintotheBiB3O6 meltstructure, 

CrystEngComm 15 （2013）995–1000（ abstract ）

46.WentaoWang,WeihuaZhu,JinshanLi,BiboCheng,HemingXiao, 

Periodicdensityfunctionaltheorystudyofthehigh-pressurebehaviorofenergeticcrystalline1,4-dinitrofurazano[3,4-b]piperazine, 

JournalofMolecularModeling 19 （2013）305–314（ abstract ）

47.BoLiu,HongjuanSun,TongjiangPeng,GuangfuJi, 

Molecularvibrationalspectroscopycharacterizationofepoxygrapheneoxidefromdensityfunctionalcalculations, 

JournalofMolecularModeling 19 （2013）1429–1434（ abstract ）

48.W.H.Chenetal., 

ReductionofNitricOxidebyAcetyleneonIrSurfaceswithDifferentMorphologies:

ComparisonwithReductionofNObyCO, 

Langmuir 29 （2013）1113–1121（ abstract ）

49.M.Busch,E.Ahlberg,I.Panas, 

Validationofbinucleardescriptorformixedtransitionmetaloxidesupportedel