堿土金屬疊氮化合物團簇的密度泛函理論研究.pdf

1、蘭州理工大學碩士學位論文堿土金屬疊氮化合物團簇的密度泛函理論研究姓名：任寶興申請學位級別：碩士專業(yè)：凝聚態(tài)物理指導教師：陳玉紅20100419AbstractAzideisanewtypeofhighenergydensitymaterial，metalazidesasanimportantcomponentofconcernButSOfarthestudyofAlkalineearthmetalazidesisstillverylim

2、itedInthiswork，tructuresandpropertiesofazides(MN6)n(n=l。5，M=Ca，Mg)and(HMN3)n(n=l“5，M=Ca，Mg)clustersarestudiedbyusingthehybriddensityfunctionaltheory(B3LYP)with6311G宰basissetsInchapter2，weoptimizedthestructuresofthe(CAN6)

3、n(n=l5)clusters，thenthepropertiesofthemoststableisomersoftheseclusterswerecalculatedThecalculatedresultsshowthatazidoinclustershaslinearstructure，themostoptimizedCaN6haslinearstructure，andthemostoptimized(CAN6)n(n=2～5)cl

4、ustershavechainstructure；TheCaatomsshowpositive，themiddleNatomsofazidoshowpositive，andtheNatomsatbothendsofazidoshownegative；TheIRspectraofthemostoptimizedhavefourvibrationalsections，thewholestrongestvibrationalpeakliesi

5、n2195～2280cmqandthevibrationalmodeisanti。symmetricstretchingvibrationofN—NbondsinazidoStabilityanalysisshowthat(CAN6)3and(CAN6)5clustersaremorestablethanotherclustersInchapter3，weoptimizedthestructuresofthe(MgN6)n(n=l“～5

6、)clusters，thenthepropertiesofthemoststableisomersoftheseclusterswerecalculatedThecalculatedresultsshowthatazidoinclustershaslinearstructure，themostoptimizedMgN6haslinearstructure，themostoptimized(MgN6)2hasfourmemberedrin

7、gplanarstructureofM92N2，andthemostoptimized(MgN6)n(n=3“5)clustershavechainstructure；TheMgatomsshowpositive，themiddleNatomsofazidoshowpositive，andtheNatomsatbothendsofazidoshownegative；TheIRspectraofthemostoptimizedhavefo

8、urvibrationalsections，thewholestrongestvibrationalpeakliesin2209，、一2313cm“1andthevibrationalmodeisanti—symmetricstretchingvibrationofN—NbondsinazidoStabilityanalysisshowthat(MgN6)3and(MgN6)5clustersaremorestablethanother

9、clustersInchapter4，weoptimizedthestructuresofthe(HCaN3)n(n=l，5)clusters，thenthepropertiesofthemoststableisomersoftheseclusterswerecalculatedThecalculatedresultsshowthatthemostoptimizedHCaN3haslinearstructure，andthemostop