氦@六氯八氟合钼(6)：一种氦的稳定配合物。

He@Mo(6)Cl(8)F(6): a stable complex of helium.

机构信息

Institute for Theoretical Chemistry, Chemistry and Biochemistry Department, the University of Texas at Austin, Austin, Texas 78712-0165, USA.

出版信息

J Phys Chem A. 2010 Jan 14;114(1):646-51. doi: 10.1021/jp908254r.

DOI:10.1021/jp908254r

PMID:19950905

Abstract

The electronic structure and chemical stability of the endo helium cluster, He@Mo(6)Cl(8)F(6), were investigated carefully by using density function theory. The results show that the cluster is significantly different from typical van der Waals systems: the bond distance between helium and molybdenum is only about 1.89 A. Moreover, the bonding analysis clearly reveals considerable charge and bond order on the helium atom and bond order for He-Mo. The dissociation of He@Mo(6)Cl(8)F(6) to He + Mo(6)Cl(8)F(6) is prohibited by a barrier of 0.86 eV (19.8 kcal/mol), indicating that the cluster is chemically stable. However, no covalent He-Mo bonding was found so it is an analogue of He@adam. Comparison was also made with the isoelectronic system of Mo(6)Cl(8)F(6).

摘要

采用密度泛函理论，深入研究了endo 氦团簇 He@Mo(6)Cl(8)F(6) 的电子结构和化学稳定性。结果表明，该团簇与典型的范德华体系显著不同：氦与钼之间的键距仅约为 1.89Å。此外，键合分析清楚地揭示了氦原子上的相当大的电荷和键序以及 He-Mo 的键序。He@Mo(6)Cl(8)F(6) 解离为 He + Mo(6)Cl(8)F(6) 的势垒为 0.86eV（19.8kcal/mol），这表明该团簇具有化学稳定性。然而，并未发现共价 He-Mo 键，因此它是 He@adam 的类似物。还与等电子体系 Mo(6)Cl(8)F(6) 进行了比较。