Author:
Sun Jian-Min ,Zhao Gao-Feng ,Wang Xian-Wei ,Yang Wen ,Liu Yan ,Wang Yuan-Xu ,
Abstract
Equilibrium geometries, charge distributions, stabilities, and electronic properties of the Cu-adsorbed (SiO2)n (n=1—8) clusters are investigated by using the density functional theory in the generalized gradient approximation for exchange-correlation functional. The results show that the Ag atom preferably binds to silicon atom with dangling bond, and the incoming Ag atoms tend to cluster on the existing Ag cluster leading to the formation of Ag islands. Therefore the ability for Si to lose electron is weaker, while the ability for Si to gain electron is stronger. In addition, the energy gaps between the highest occupied and the lowest unoccupied molecular orbitals remarkably decrease compared with the pure (SiO2)n (n=1—8) clusters, eventually approaching the near infrared radiation region.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference44 articles.
1. Helms D L 1969 Elements of Physical Geology (New York: Ronald)
2. Helms C R, Deal B E 1988 The Physics and Chemistry of SiO2 and the Si-SiO2 Interface (New York: Plenum)
3. 234705
4. Salleo A, Taylor S T, Martin M C, Panero W R, Jeanloz R, Sands T, Genin, F Y 2003 Nat. Mater. 2 796
5. Che S, Garcia-Bennett A E, Yokoi T, Sakamoto K, Kunieda H, Terasaki O, Tatsumi T 2003 Nat. Mater. 2 801
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