Structures and bonding properties of PdnC2-/0 (n=1-7) clusters

被引：1

作者：

Lu, Sheng-Jie ^{[1
]}

机构：

[1] Heze Univ, Dept Chem & Chem Engn, Heze 274015, Shandong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 705卷

关键词：

Structural evolution; Bonding properties; Ab initio calculations; Simulated photoelectron spectroscopy; PHOTOELECTRON-SPECTROSCOPY; INFRARED-SPECTRA; ELECTRONIC-PROPERTIES; METAL ATOMS; ENERGY; EVOLUTION; SINGLES; ANION;

D O I：

10.1016/j.cplett.2018.05.057

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a theoretical investigation on the structural evolution and bonding properties of PdnC2-/0 (n = 1-7) clusters using density functional theory calculations. The results showed that the two C atoms in Pd1-7C2-/0 directly interact with each other to form a C-C bond, except for neutral Pd6C2. The Pd atoms can be viewed as an integral cluster unit interacting with C-2 frameworks and have very weak interactions with each other. Interestingly, Pd6C2 neutral has a D-3d symmetric bicapped trigonal antiprism structure with the two C atoms located at the apex positions and shows cy plus it double delocalized bonding patterns. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：65 / 70

页数：6

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