Open AccessDensity functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters
Author(s) -
陈玉红,
张材荣,
罗永春,
元丽华,
李延龙
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.6265
Subject(s) - ionic bonding , density functional theory , materials science , basis (linear algebra) , bond length , crystallography , computational chemistry , chemical physics , atomic physics , chemistry , physics , ion , crystal structure , quantum mechanics , geometry , mathematics
Possible geometrical structures and relative stabilities of (Ca3N2)n(n=1—4) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-31G* basis sets. For the most stable isomers of (Ca3N2)n(n=1—4) clustersthe electronic structuresvibrational propertiesbond propertiesrelative stabilities are analyzed. The following tendencies are revealed by the calculated results: the coordination number of N are usually 3—5. The bond lengths are about 0.231—0.251nm for Ca—N and 0.295—0.358nm for Ca—Ca. The population analysis suggests the average natural charges of N atoms are about -1.553e—-2.241e and those of Ca atoms about 1.035e—1.445ethe bonds between Ca and N are strongly ionic. The dynamic stability of Ca3N2 and (Ca3N2)3 clusters are higher than that of other clusters.