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Equilibrium Geometries of the Neutral and Ionic Clusters of $Ag_7$, $Ag_8$, and $Ag_9$ Studied by Intermediate Neglect of Differential Overlap Method
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  • Equilibrium Geometries of the Neutral and Ionic Clusters of $Ag_7$, $Ag_8$, and $Ag_9$ Studied by Intermediate Neglect of Differential Overlap Method
  • Equilibrium Geometries of the Neutral and Ionic Clusters of $Ag_7$, $Ag_8$, and $Ag_9$ Studied by Intermediate Neglect of Differential Overlap Method
저자명
유창현,선호성,Yu. Chang Hyeon,Seon. Ho Seong
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2000년|21권 10호|pp.953-954 (2 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.