Volume 4, Issue 1
Density Functional Study on the Structural, Frontier Orbital, Electronic, and Magnetic Properties of the Transitional Metal Clusters $Pd_5(CO)_n$ $(n=1$ to $6)$

Chun-Mei Tang, Hui Wang, Wei-Hua Zhu, Ming-Yi Liu, Ai-Mei Zhang, Jiang-Feng Gong, Hua Zou & Wei Guo

J. At. Mol. Sci., 4 (2013), pp. 49-58.

Published online: 2013-04

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  • 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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COPYRIGHT: © Global Science Press

  • Email address

tcmnj@163.com (Chun-Mei Tang)

huiwang@mail.dlut.edu.cn (Hui Wang)

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@Article{JAMS-4-49, author = {Tang , Chun-MeiWang , HuiZhu , Wei-HuaLiu , Ming-YiZhang , Ai-MeiGong , Jiang-FengZou , Hua and Guo , Wei}, 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 = {

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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.031112.042212a}, url = {http://global-sci.org/intro/article_detail/jams/8221.html} }
TY - JOUR T1 - Density Functional Study on the Structural, Frontier Orbital, Electronic, and Magnetic Properties of the Transitional Metal Clusters $Pd_5(CO)_n$ $(n=1$ to $6)$ AU - Tang , Chun-Mei AU - Wang , Hui AU - Zhu , Wei-Hua AU - Liu , Ming-Yi AU - Zhang , Ai-Mei AU - Gong , Jiang-Feng AU - Zou , Hua AU - Guo , Wei JO - Journal of Atomic and Molecular Sciences VL - 1 SP - 49 EP - 58 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.031112.042212a UR - https://global-sci.org/intro/article_detail/jams/8221.html KW - $Pd_5$, $Pd_5CO$, $Pd_5(CO)_n$, density functional theory, geometric structure, electronic properties. AB -

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.

Tang , Chun-MeiWang , HuiZhu , Wei-HuaLiu , Ming-YiZhang , Ai-MeiGong , Jiang-FengZou , Hua and Guo , Wei. (2013). 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 of Atomic and Molecular Sciences. 4 (1). 49-58. doi:10.4208/jams.031112.042212a
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