W_nH_2(n=1-6)团簇结构与性能的理论研究  

Ground state structure and properties of W_nH_2(n=1-6) cluster studied with density functional theory

作　　者：郑翔宇[1] 张秀荣[2] 陈晨[1] 胡高康 

机构地区：[1]江苏科技大学材料与工程学院,江苏镇江212003 [2]江苏科技大学数理学院,江苏镇江212003

出　　处：《计算机与应用化学》2015年第4期426-430,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(21207051)

摘　　要：采用密度泛函理论中的B3LYP方法在LANL2DZ基组水平上对H_2与W_n(n=1-6)团簇的相互作用进行了计算研究。结果表明,W_nH_2体系的最低能量结构是H2分子的解离性吸附,基本是在W_n团簇最低能量结构的基础上吸附H原子生长而成,说明吸附H原子未改变W_n(n=1-6)团簇的结构和形状;W_nH_2团簇的稳定性比W_n团簇要好;NBO分析表明,W原子比H原子对电荷调节能力稍强,较易与其他原子作用形成新的混合团簇。H2 molecules adsorbed on the W, clusters are systematically investigated by using density functional theory at the B3LYP/LANL2DZ level.The result indicates that The chemisorption of H atoms on Wn clusters belongs to dissociative adsorption, and the lowest energy structures of WnH2 are generated with H atoms being adsorbed on the lowest energy structure of W, clusters, and the lowest energy structures of Wn clusters are not changed by adsorbing H atoms. The stability analysis shows that WnH2 clusters are more stable than Wn clusters; Natural bond orbital （NBO） analysis indicate that the W atom is stronger than H atom on the charge regulation ability and more easily to form new mixed clusters with other atoms.

关 键 词：WnH2(n=1-6)团簇 稳定性 电子性质 密度泛函 

分 类 号：TQ015.91[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]