A QUANTUM CHEMISTRY STUDY ON THE SIZE-DEPENDENCE OF THE CHEMISORPTION OF AMMONIA AND CARBON MONOXIDE ON ALUMINUM CLUSTERS  

作　　者：Lin Feng LI Xian Zhang GU Mu Zhen LIAO and Guo Shi WU Department of Chemistry,Tainghua University,Beijing 100084 

出　　处：《Chinese Chemical Letters》1991年第3期253-254,共2页中国化学快报（英文版）

摘　　要：The chemisorption intensities of NH_3 and CO on aluminum clusters A1_n(n=l-13) have been theoretically predicted by using CNDO/2 method and properly selecting the clusters' geometries.The results show that the chemisorptions of NH_3 and GO on Al_2,Al_6 and Al_12 are magically stable and thus are in good agreement with the experimental results.In addition,an electronic structure analysis is made to expound the nature of such a size effect.The chemisorption intensities of NH_3 and CO on aluminum clusters A1_n(n=l-13) have been theoretically predicted by using CNDO/2 method and properly selecting the clusters' geometries.The results show that the chemisorptions of NH_3 and GO on Al_2,Al_6 and Al_12 are magically stable and thus are in good agreement with the experimental results.In addition,an electronic structure analysis is made to expound the nature of such a size effect.

关 键 词：A QUANTUM CHEMISTRY STUDY ON THE SIZE-DEPENDENCE OF THE CHEMISORPTION OF AMMONIA AND CARBON MONOXIDE ON ALUMINUM CLUSTERS CNDO NH 

分 类 号：O6[理学—化学]