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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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cnb4(n=2~7)团簇的结构、稳定性和成键性质
Keywords: 硼碳团簇,结构,稳定性,芳香性,密度泛函理论
Abstract:
采用ccsd(t)/6-311+g(d)//b3lyp/6-311+g(d)方法对cnb4(n=2~7)团簇的几何结构、稳定性、成键特性和势能面进行了研究.cnb4(n=2~7)的最低能量结构为单重态的封闭的环状结构,具有有趣的生长模式,这些最低能量结构存在较强的三中心键,归因于σ和π键的协同作用.能量分析表明,a1(c2b4)、c1
| [1] | 杨全红.“梦想照进现实冶―从富勒烯,碳纳米管到石墨烯[j].新型炭材料,2011,26(1):1-4.
|
| [2] | vanordena,saykallyrj.smallcarbonclusters:spectroscopy,structure,andenergetics[j].chemrev,1998,98:2313-2358.
|
| [3] | 闫清波,胜献雷,郑庆荣,等.硼富勒烯及其相关结构研究进展[j].中国科学:物理学、力学、天文学,2011,41(1):29-48.
|
| [4] | beckers,dietzehj.clusterionsinthelasermassspectraofboroncarbide[j].intjmassspectromionprocesses,1988,82(3):287-298.
|
| [5] | wangcr,huangrb,liuzy,etal.cnb-(n<13):lasergenerationandabinitiocalculations[j].chemphyslett,1995,242(3):355-360.
|
| [6] | chuchevk,belbrunojj.densityfunctionaltheorystudyoftheisomersofcnbandcnb2[j].thejournalofphysicalchemistrya,2004,108(24):5226-5233.
|
| [7] | shaojl,zhuxl,luxh,etal.geometriesandstabilitiesof(n+4)-memberedmonocycliccnb4(n=2~9)clusters[j].jmolstruct(theochem),2008,855(1/3):82-91.
|
| [8] | peiy,zengxc.probingtheplanartetra-,penta-,andhexacoordinatecarbonincarbon-boronmixedclusters[j].jamchemsoc,2008,130(8):2580-2592.
|
| [9] | wanglm,averkievbb,ramilowskija,etal.planartolinearstructuraltransitioninsmallboron-carbonmixedclusters:cxb5-x(x=1~5)[j].jamchemsoc,2010,132(40):14104-14112.
|
| [10] | galeevtr,ivanovas,romanescuc,etal.molecularwheeltomonocyclicringtransitioninboron-carbonmixedclustersc2b6andc3b5[j].physchemchemphys,2011,13(19):8805-8810.
|
| [11] | tongj,liy,wud,etal.lowionizationpotentialsofbinuclearsuperalkalib2li11[j].jchemphys,2009,131(16):164307.1-164307.5.
|
| [12] | frischmj,trucksgw,schlegelhb,etal.gaussian09,revisiana.02[m].wallingford:gaussianincwallingfordct,2009.
|
| [13] | taitb,grantdj,nguyenmt,etal.thermochemistryandelectronicstructureofsmallboronclusters(bn,n=5~13)andtheiranions[j].jphyschema,2010,114(2):994-1007.
|
| [14] | luoyh,zhaojj,wanggh.fractionalbondmodelforsiliconclusters[j].physrevb,1999,66(15):10703-10706.
|
| [15] | schleyerpvr,jiaohj,hommesnjrve,etal.anevaluationofthearomaticityofinorganicrings:refinedevidencefrommagneticproperties[j].jamchemsoc,1997,119(51):12669-12670.
|
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