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Y.T. Fang and C.L. Luo Departmentof Physics , Nanjing Normal University , Naniing 210097 , China
金属学报(英文版)
Collision between C60 — and Hatom areinvestigatedbytight binding molecular dynamicssimu lation . When Hatom with kineticenergy 5eVhitthecenter of a six membered ring of C60 — , or with kineticenergy 6ev hitsthecenterofa five memberedring of C60 , H@ C60 iscreated. Ifthekineticenergyislower,the Hatom staysoutside, and C60 is deformed bytheshock.
关键词: tight binding MD , null
W.Fa and C.L.Luo Departmentof Physics , Nanjing Normal University , Nanjing 210097 , China
Tight binding molecular dynamicsand simulated annealingtechniquesareemployed tostudythestructuralpropertiesofsilicon clusterscontaining 2 14 atoms.Itisfoundthatour results for Si2 Si6 agree well with thoseobtained using abinitiotechniques. Further Si cluster re search which givethesignificantprediction hasbeen made.
关键词: tight binding molecular dynamics( TBMD) , null
