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Density Functional Study of Interaction of CO with AnionMg-Doped Gold Clusters and Anion Gold Clusters(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2014年03期
Page:
73-
Research Field:
化学
Publishing date:

Info

Title:
Density Functional Study of Interaction of CO with AnionMg-Doped Gold Clusters and Anion Gold Clusters
Author(s):
Wang Bili; Wang Hui; Zhang Ming; He Manli
Institute of Science,PLA University of Science and Technology,Nanjing 211101,China
Keywords:
cluster; the most stable structure; adsorption energy; energy gap
PACS:
O641
DOI:
-
Abstract:
The adsorption of CO on anion Mg-doped Gold clusters and anion Gold clusters surfaces has been systematically investigated by density functional theory.The result indicates that the most stable structures of AunMgCO-1,AunCO-1(n=1-8)are generated with CO being adsorbed on the lowest energy structures of AunMg-1,Au-1n,and the most stable structures of AunMg-1,Au-1n clusters are not changed by adsorbing CO molecule.The increased CO bond length demonstrates the activation of the CO molecule.The adsorption energy of AunMgCO-1 is lower indicates the stability of AunCO-1 is enhanced by Mg-doped.The HOMO-LUMO energy gaps of AunMg-1 and Au-1n clusters exhibit an odd-even oscillatory behavior.

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Last Update: 2014-09-30