钯簇 Pd-Pd 的结构演变：向体相的转变。

Structural Evolution of Palladium Clusters Pd-Pd: Transition to the Bulk.

机构信息

Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , Hermann-von-Helmholtz-Platz 1 , 76344 Eggenstein-Leopoldshafen , Germany.

出版信息

J Phys Chem A. 2019 Dec 26;123(51):10940-10946. doi: 10.1021/acs.jpca.9b09369. Epub 2019 Dec 12.

DOI:10.1021/acs.jpca.9b09369

PMID:31769986

Abstract

We present a study of the structural evolution of palladium cluster anions in a size range from 55 to 147 atoms using a combination of trapped ion electron diffraction and density functional theory computations. We show that Pd clusters ( = 55, 65, 75, 85, 95, 105, and 147) change from an icosahedral motif at Pd to the bulk fcc motif at Pd. This size-dependent structure transition is probed experimentally at a temperature of 95 K and characterized by a continuously increasing fraction of fcc isomers over the considered size range showing a crossover to the fcc motif at ≈ 90.

摘要

我们使用囚禁离子电子衍射和密度泛函理论计算相结合的方法，研究了钯团簇阴离子在 55 到 147 个原子范围内的结构演变。结果表明，钯团簇（ = 55、65、75、85、95、105 和 147）从 Pd 的二十面体结构转变为 Pd 的体心立方结构。这种尺寸依赖性的结构转变在 95 K 的温度下通过实验进行了探测，并通过在考虑的尺寸范围内连续增加 fcc 异构体的分数来进行特征化，在 ≈ 90 时表现出向 fcc 结构的转变。