CAJ | 학술논문

采用密度泛函理论中的B3LYP方法在LANL2DZ基组水平上对H2与Wn (n=1-6)团簇的相互作用进行了计算研究。结果表明，WnH2体系的最低能量结构是H2分子的解离性吸附，基本是在Wn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Wn (n=1-6)团簇的结构和形状；WnH2团簇的稳定性比Wn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。
채용밀도범함이론중적B3LYP방법재LANL2DZ기조수평상대H2여Wn (n=1-6)단족적상호작용진행료계산연구。결과표명，WnH2체계적최저능량결구시H2분자적해리성흡부，기본시재Wn단족최저능량결구적기출상흡부H원자생장이성,설명흡부H 원자미개변Wn (n=1-6)단족적결구화형상；WnH2단족적은정성비Wn단족요호；NBO분석표명，W원자비H원자대전하조절능력초강，교역여기타원자작용형성신적혼합단족。
H2 molecules adsorbed on the Wn 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 Wn 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.