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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 10
BKCSDE 21(10)
October 20, 2000 

 
Title
Equilibrium Geometries of the Neutral and Ionic Clusters of Ag7, Ag8, and Ag9 Studied by Intermediate Neglect of Differential Overlap Method
Author
Chang Hyon Yu, Hosung Sun
Keywords
Abstract
The equilibrium geometrical structures of silver atom clusters at their electronic ground states have been theo-retically determined by using the nonrelativistic semiempirical INDO/1 method. The clusters investigated are Agn, Agn+, and Agn- (n = 7, 8, 9). In order to find the most stable structure, i.e., the global minimum in energy hypersurface, geometry optimization and energy calculation processes have been repeatedly performed for all the possible graphical models by changing the bond parameters (resonance integral values). The heptamers are pentagonal bipyramidal-Ag7(D5h), Ag7+ (D5h), Ag7- (D5h); the octamers are pentagonal bipyramidal with one atom capped-Ag8(D2d), Ag8+ (Cs), Ag8- (D2d); the nonamers are pentagonal bipyramidal with two atoms capped -Ag9(C2v), Ag9+ (C2v), Ag9- (C2v). Our structures are in good agreement with those by ab initio calculations ex-cept for the anionic Ag9- cluster. And it is noted that the INDO/1 method can accurately predict the Ag cluster geometries when a proper set of bond parameters is used.
Page
1005 - 1010
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