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- W2383794798 abstract "The generalized gradient approximation based on density functional theory is used to analyze the structural,electronic,frontial orbital and magnetic properties of the transition metal clusters Pd_5 (CO)_n(n=1～6).For Pd_5CO,the singlet state structure with C atom adsorbed on the hollow site of three Pd atoms in the form of CO molecule is the most stable,as same as the conclusion reported by Zanti et al(Eur.J.Inorg.Chem.2009,3904).For Pd_5(CO)_2 and Pd_5(CO)_3,the second and third CO molecules are adsorbed on the bridge sites and the first CO molecule is adsorbed on the threefold hollow sites.But for the most stable Pd_5(CO)_n(n = 4,5,6),all CO molecules are adsorbed on the bridge sites. The adsorption energy analysis shows that Pd_5(CO)_2 should be the most possible adsorption product.It can be known from the Eg that Pd_5(CO)_n(n=l～6) have enhanced dynamical stability compared to Pd_5, but do not display the increasing or decreasing rule with the increase of the CO moleculars.Amongest, Pd_5(CO)_3 has the best dynamical stability.Chemisorption of CO onto the Pd_5 cluster surface is a non-dissociative adsorption process and the strength of C—O bond became weaker with the increasement of CO molecules.CO have a little component of HOMO and LUMO,but the adsorption of CO cause the edistribution of the compoment of HOMO and LOMO.It can be explored from VIP and VEA that, along with the increase of the CO molecules,the ability of detaching electrons is weakened and the ability of obtaining electrons is improved.The Mulliken charge analysis shows that the magnetic moment of Pd_5 is 2μ_B,however,Pd_5(CO)_n(n= 1～6) has no magnetic moment." @default.
- W2383794798 created "2016-06-24" @default.
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- W2383794798 date "2012-01-01" @default.
- W2383794798 modified "2023-09-25" @default.
- W2383794798 title "Density functional study on structural,electronic,frontial orbital,and magnetic properties of the transitional metal clusters Pd_5(CO)_n(n = 1-6)" @default.
- W2383794798 hasPublicationYear "2012" @default.
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