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时间:2020-03-27
《甲烷晶体的晶格能和弹性性质不同方法及泛函的评估.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、物理化学学报(WuliHuaxueXuebao)AugustActalJ.-Chim.Sin.2012,28(8),1809—1814l809[Article]doi:10.3866/PKU.WHXB201205242www.whxb.pku.edu.cn甲烷晶体的晶格能和弹性性质:不同方法及泛函的评估郑朝阳赵纪军(大连理工大学物理与光gS_程学院,高科技研究院,辽宁大连116024)摘要:通过对甲烷晶体进行结构、晶格能和弹性特性的研究,评估了不包含和包含色散能量修正的密度泛函理论的性能.我们分别利用不包含色散能量修正的密度泛函理论
2、(DFT)(包含不同的标准泛函和杂化泛函)和包含色散能量修正的密度泛函理论(DFT-D)计算了甲烷晶体特性,并与实验作对比.尽管DFT-D与传统密度泛函理论及杂化密度泛函理论相比,修正了甲烷晶体中的范德华(vdW)相互作用,但是一些修正方案过分修正了这种相互作用.因此,人们在使用DFT-D方法时务必谨慎.关键词:第一性原理:分子晶体:范德华相互作用:晶格能;甲烷晶体中图分类号:O641LatticeEnergiesandElasticPropertiesofSolidMethane:AssessmentofDiferentDensi
3、tyFunctionalsZHENGZhao-YangZHAOJi·Jun(SchoolofPhysicsandOptoelectronicTechnology,CollegeofAdvancedScienceandTechnology,DalianUniversityofTechnology,Dalian116024,LiaoningProvince,R.China)Abstract:TheperformanceofdensityfunctionaItheory(DFT)withandwithoutdispersionenergv
4、correctionfordescribingvanderWaals(vdW)systemsisevaluatedbycalculatingthecrystaIstructure,Iatticeenergy.andelasticpropertiesofsolidmethane.Theresultsobtainedfr0mDFTwithdiferentexchange-correlationfunctionalsfincludingsomehybridfunctionals)andfromDFTwithdispersionenergy
5、correction(DFT-D)methodsarecomparedwithexperimentaIvalues.AlthoughtheDFT-DmethodstypicallyperformbetterthanthestandardandhybridDFTfunctionals.someofthemovercorrectthevdWinteractioninsolidmethane.Thus.onemustbecautiouswhenusingDFT-Dmethods.KeyWords:First-principles;Mole
6、cularcrystal;vanderWaalsinteraction;LatticeenergySolidmethane1Introductionsolids(1ikegraphite),etc.Tillnow,thecomputationalphysi-Dispersioninteractionisoriginatedfromtheinteractionbe.cistsandcomputationalchemistshavemadesignificantefr0rtstweentheinstantaneousdipolesofn
7、earbyatomsormolecules.toanaccuratedescriptionofthedispersioninteraction.DueItcontinuestobeachallengefortheoreticalchemistryandso1.tOthelackoflong—rangecorrelation.mestandarddensityfunc.idstatephysics.‘Althoughthestrengthofdispersionforceistionaltheory(DFT)methodsbasedo
8、nlocaldensityapproxima-muchweakerthanthoseofcovalent,metallic,orionicbond.tion(LDA)orgeneralizedgradientapproximation
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