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First Principles Study on Encapsulation of Alkali Metals into ZnO Nanocage
Mohammad T. Baei,Ali Ahmadi Peyghan*,Zargham Bagheri
Author NameAffiliationE-mail
Mohammad T. Baei Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran  
Ali Ahmadi Peyghan* Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran ahmadi.iau@gmail.com 
Zargham Bagheri Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran  
Abstract:
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 ΔG 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 ΔG 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.
Key words:  Density functional theory, Nanocluster, Nanostructure, Adsorption
FundProject:
碱金属封装到氧化锌纳米笼的第一原理研究
Mohammad T. Baei,Ali Ahmadi Peyghan*,Zargham Bagheri
摘要:
利用密度泛函理论研究了碱金属(Li、Na、K、Ru)封装到Zn12O12纳米笼的过程. 在298 K和100 kPa,Li和Na原子的封装在热力学上是有利的, 吉布斯自由能为负值, 分别为约-130.12和-68.43 kJ/mol. 随着封装原子大小的增加,封装过程变得不那么有利,封装K和Rb过程的吉布斯自由是正值. 结果表明,LUMO、费米能级、尤其是HOMO向更高的能量转移,以至于HOMO-LUMO能隙明显变窄. 封装后的碱金属簇的功函数由于费米能级转移到
关键词:  密度泛函理论,纳米簇,纳米结构,吸收
DOI:10.1088/1674-0068/25/06/671-675
分类号: