@Article{JAMS-4-1,
author = {Tang, Chun-Mei and Wang, Hui and Zhu, Wei-Hua and Ming-Yi, Liu and Zhang, Ai-Mei and Jiang-Feng, Gong and Zou, Hua and Wei, Guo},
title = {Density Functional Study on the Structural, Frontier Orbital, Electronic, and Magnetic Properties of the Transitional Metal Clusters $Pd_5(CO)_n$ $(n=1$ to $6)$},
journal = {Journal of Atomic and Molecular Sciences},
year = {2013},
volume = {4},
number = {1},
pages = {49--58},
abstract = {<p style="text-align: justify;">The generalized gradient approximation based on density functional theory is used to analyze the structural, electronic, and magnetic properties of the transition metal clusters $Pd_5(CO)_n$&nbsp;$(n=1$ to $6).$ For $Pd_5CO,$ the most stable isomer is the singlet state structure with $C$ atom adsorbed on the hollow site in the form of $CO$ molecule, as same as the conclusion reported by Zanti et al (Eur. J. Inorg. Chem. 2009, 3904). In the most stable isomers of $Pd_5(CO)_2$ and $Pd_5(CO)_3,$ the first $CO$ molecule is adsorbed on the hollow site, while the second and the third $CO$ molecules are adsorbed on the bridge sites, whereas, for the most stable $Pd_5(CO)_n$&nbsp;$(n=4,5,6),$ all $CO$ molecules are adsorbed on the bridge sites. It is known from the adsorption energy that $Pd_5(CO)_2$ should be the most possible adsorption product. The energy gap indicates that $Pd_5(CO)_n$&nbsp;$(n=1$ to $6)$ have the enhanced dynamical stability compared to $Pd_5$, and $Pd_5(CO)_3$ should be most dynamically stable of all. The chemisorptions of $CO$ molecules onto the $Pd_5$ cluster are non-dissociative and the strength of $C-O$ bond becomes weaker while more $CO$ molecules are adsorbed. Along with the increase of the $CO$ molecules in $Pd_5(CO)_n$&nbsp;$(n=1$ to $6),$ the ability for detaching electrons is weakened and that for obtaining electrons is improved. The magnetic moment of $Pd_5$ is $2μ_B,$ however, $Pd_5(CO)_n$&nbsp;$(n=1$ to $6)$ have no magnetic moment.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.031112.042212a},
url = {https://global-sci.com/article/74321/density-functional-study-on-the-structural-frontier-orbital-electronic-and-magnetic-properties-of-the-transitional-metal-clusters-pd-5co-n-n1-to-6}
}