First Principles Study on Encapsulation of Alkali Metals into ZnO Nanocage

作     者：Mohammad T. Baei Ali Ahmadi Peyghan Zargham Bagheri 

作者机构：Department of Chemistry Azadshahr Branch Islamic Azad University Azadshahr Golestan Iran Young Researchers Club Islamic Azad University Islamshahr Branch Tehran Iran Physics Group Science Department Islamic Azad University Islamshahr Branch P.O. Box: 33135-359 Islamshahr Tehran Iran 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2012年第25卷第6期

页      面：671-675,I0003页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 081704[工学-应用化学] 07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

主　　题：Density functional theory Nanocluster Nanostructure Adsorption 

摘      要：Encapsulation of alkali metals （Li, Na, K, and Rb） into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K and 100 kPa, with negative Gibbs free energy change AG of about -130.12 and -68.43 kJ/mol, respectively. By increasing the size of encapsu- lated atom the process become less favorable so that in the cases of K and Rb encapsulations the AG values are positive. The results indicate that the LUMO, Fermi level, and specially HOMO of the cluster are shifted to higher energies so that the HOMO-LUMO gap of the cluster is significantly narrowed in all the cases. After encapsulation of the alkali metals the work function of cluster is decreased due to the shift of the Fermi level to higher energies. Therefore, the emitted electron current density from the Zn12O12 cluster will be increased.