DFT study on the adsorption of NO on iron tape‐porphyrin

Escaño, Mary Clare Sison; Shimoji, Nobuaki; Nakanishi, Hiroshi; Kasai, Hideaki

doi:10.1002/sia.2841

Cited by 11 publications

(6 citation statements)

References 13 publications

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“…The binding energies of NO with MPc are −1.738, −1.899, and −1.552 eV for MnPc−NO, FePc−NO, and CoPc−NO, respectively. Interestingly, these values are quite close to the binding energy of NO with metal tape−porphyrin systems. − This is attributed to the similarity in structure of phthalocyanine and porphyrin. The binding energies show that NO strongly chemisorbs to the MnPc, FePc, and CoPc (at metal sites).…”

Section: Resultsmentioning

confidence: 57%

Nitric Oxide Adsorption Effects on Metal Phthalocyanines

2010

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The adsorption of nitric oxide (NO) on various metal phthalocyanines (MPc, M = Mn, Fe, Co) has been studied using first-principles calculations based on density functional theory (DFT). In this study, we investigated the fully optimized geometries and electronic structure of MPc. We found that the electronic structures of metal atoms are essential in shaping the ground-state electronic structure near the Fermi level. These states are defined mostly by the d orbitals of the transition-metal atoms and, to some degree, by the states of nitrogen and carbon atoms of the inner rings. The numerical calculations showed that NO strongly chemisorbs to the metal atom with an end-on configuration and results in a change in geometric and electronic structures of MPc. The N-O bond lengths are slightly longer than that of the isolated NO molecule. The orbital energy levels are shifted with respect to the Fermi level. The HOMO-LUMO gap widens as compared to bare MPc. These changes are attributed to the hybridization of the pi* orbital of NO and the d orbitals of the transition metal. Specifically, the interaction between dpi and the pi* orbital is significant for MnPc-NO, while the hybridization of d(z(2)) and the pi* orbital plays an important role in CoPc-NO.

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Section: Resultsmentioning

confidence: 57%

Nitric Oxide Adsorption Effects on Metal Phthalocyanines

2010

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“…This suggests an important role of unoccupied d orbitals in the interaction with half occupied π* orbital of NO molecule. It is necessary to mention that the adsorption energy of NO on MPc are quite close to the adsorption energy of NO with metal tape-porphyrin [11][12][13][14]. This is because of the similarity in structure of phthalocyanine and porphyrin, especially the inner part (N ring, C ring).…”

Section: Resultsmentioning

confidence: 99%

“…Hence, the potential for molecular wires with high conductivity can be expected. In addition, our previous work shows that electronic and magnetic properties of metal porphyrins and metal tape-porphyrins can be modified by varying the metal at their center or adding ligands onto the organic rings which make them suitable for sensors and switches for gas (CO, NO, O2) detection [10][11][12][13][14]. Similarly to porphyrin, phthalocyanine (Figure 1) has been attracting much attention in the field of detection devices due to its high chemical and thermal stability as well as conducting properties.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on The Adsorption of NO on Metal Macrocycles, Metal=Mn,Fe,Co,Ni,Cu,Zn

Padama¹,

Escaño²,

Kasai³

2013

ECS Trans.

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We have studied the electronic structure and the adsorption of nitric oxide (NO) on various metal phthalocyanines (MPc, M = Mn, Fe, Co, Ni, Cu, Zn). By fully optimized geometries and electronic structure of various MPcs, we found that the 3d states of metals mainly contributed to ground-state electronic structure near the Fermi level of MPc and, to some degree, the p states of carbon inner ring. Those contribution of 3d states decreases as we move across the periodic table from Mn to Zn following the increase of d orbital occupancies. We also found that NO strongly bonds to the centre metal with end-on configuration and results in an opening of HOMO-LUMO energy gap in case of MnPc, FePc, and CoPc. While it shows a physisorption with other MPcs (Ni, Cu, and Zn) and results in an appearance of molecular electronic states at HOMO-LUMO gap.

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“…Ligand binding on porphyrin nanowires were also studied using PDFT simulations. Binding of NO molecule to metal tape-porphyrins [161][162][163] with PDFT calculations reveal molecular structure of metal tape-porphyrins has negligible change upon ligand binding but considerable change in the electronic structure was observed. Additionally, a significant band gap reduction has been observed upon NO ligand binding.…”

Section: Ligand-porphyrin Reactions On Surfacesmentioning

confidence: 99%

Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

2020

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Porphyrins are fascinating molecules with applications spanning various scientific fields. In this review we present the use of periodic density functional theory (PDFT) calculations to study the structure, electronic properties, and reactivity of porphyrins on ordered two dimensional surfaces and in the formation of nanostructures. The focus of the review is to describe the application of PDFT calculations for bridging the gaps in experimental studies on porphyrin nanostructures and self-assembly on 2D surfaces. A survey of different DFT functionals used to study the porphyrin-based system as well as their advantages and disadvantages in studying these systems is presented.

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DFT study on the adsorption of NO on iron tape‐porphyrin

Cited by 11 publications

References 13 publications

Nitric Oxide Adsorption Effects on Metal Phthalocyanines

Nitric Oxide Adsorption Effects on Metal Phthalocyanines

Theoretical Study on The Adsorption of NO on Metal Macrocycles, Metal=Mn,Fe,Co,Ni,Cu,Zn

Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

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