【摘要】 采用密度泛函理论中的B3LYP方法在LANL2DZ基组水平上对H₂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_nH₂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_nH₂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。更多还原

【Abstract】 H₂ molecules adsorbed on the W_n clusters are systematically investigated by using density functional theory at the B3LYP/LANL2 DZ level.The result indicates that The chemisoiption of H atoms on W_n clusters belongs to dissociative adsorption,and the lowest energy structures of W_nH₂ are generated with H atoms being adsorbed on the lowest energy structure of W_n clusters,and the lowest energy structures ofW_n clusters are not changed by adsorbing H atoms.The stability analysis shows that W_nH₂ clusters are more stable man W_n 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.更多还原