Density Functional Study on the Structural, Frontier Orbital, Electronic, and Magnetic Properties of the Transitional Metal Clusters $Pd_5(CO)_n$ $(n=1$ to $6)$
Year: 2013
Author: Chun-Mei Tang, Hui Wang, Wei-Hua Zhu, Ming-Yi Liu, Ai-Mei Zhang, Jiang-Feng Gong, Hua Zou, Wei Guo
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 1 : pp. 49–58
Abstract
The generalized gradient approximation based on density functional theory is used to analyze the structural, electronic, and magnetic properties of the transition metal clusters $Pd_5(CO)_n$ $(n=1$ 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 $Pd_5(CO)_n$ $(n=4,5,6),$ 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 $Pd_5(CO)_n$ $(n=1$ 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 $Pd_5(CO)_n$ $(n=1$ 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, $Pd_5(CO)_n$ $(n=1$ to $6)$ have no magnetic moment.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.031112.042212a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 1 : pp. 49–58
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: $Pd_5$ $Pd_5CO$ $Pd_5(CO)_n$ density functional theory geometric structure electronic properties.