Theoretical exploration on the electronic and magnetic properties of (FeCp)<sub>n</sub>– (n = 1, 2) ligand-functionalized graphene

Zhang, Xiuyun; Bao, Zujian; Xu, Wenxian; Liu, Lili; Liu, Yongjun

doi:10.1039/c7ra01617d

Cited by 4 publications

(1 citation statement)

References 43 publications

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“…The interactions of organic molecules with metal atoms are garnering more and more interest in many areas of modern technology due to their geometries and electronic properties. Several experimental [1][2][3][4][5] and theoretical [6][7][8][9] works have been devoted to studying the structure and property of organometallic complexes. Transition metal atoms supported on benzene attract the special attention of scientists for many years, one of the more interesting findings of Kaya and coworkers showed that for the 3d transition metal, the early elements (Sc -V) interact with benzene to form multiple-decker sandwich structures, while the later elements (Fe -Ni) form rice-ball structures [10].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on Lanthanide Metal Organometallic Compounds

Li¹

2021

AJPC

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Organometallic sandwich complexes exhibit a number of potential structural and electronic properties and attract the attention of many researchers in recent years. In this paper, we systematically studied the structure and stability of Ln(C 8 H 8 ) ‾ and Ln(C 8 H 8 ) 2 ‾ (Ln = Ce, Eu, Ho, Nd and Yb) complexes using density functional theory calculations. It is found that the Ln (C 8 H 8 ) ‾ (Ln = Ce, Eu, Ho, Nd and Yb) complexes have high C 8v point symmetry structure and Ln(C 8 H 8 ) 2 ‾ are typical "sandwich" structure. The stability of Ln(C 8 H 8 ) ‾ and Ln(C 8 H 8 ) 2 ‾ is explained by the calculation of binding energy and HOMO-LUMO gap. The study of binding energy shows Eu(C 8 H 8 ) ‾ , Eu(C 8 H 8 ) 2 ‾ , Ho(C 8 H 8 ) ‾ and Ho(C 8 H 8 ) 2 ‾ have significantly high binding energy and exhibit high thermodynamic stability. The HOMO-LUMO gaps of Ho(C 8 H 8 ) ‾ , Eu(C 8 H 8 ) 2 ‾ and Ho(C 8 H 8 ) 2 ‾ are 2.016, 3.117 and 3.098 eV, respectively, which are obviously higher than other complexes. The result implies that these three complexes are more stable than other complexes. Besides, the comparison of experimental and theoretical vertical electron detachment energy (VDE) of Ln(C 8 H 8 ) 2 ‾ is presented in this paper. The relative error (between theoretical and experimental) of vertical electron detachment energies of sandwich complexes Ln(C 8 H 8 ) 2‾ is in the range of 3.7-9.3%, indicating that the theoretical and experimental results are in good agreement.

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