Molecular distortion and charge transfer effects in ZnPc/Cu(111)

Amin, B.; Nazir, S.; Schwingenschlögl, Udo

doi:10.1038/srep01705

Cited by 22 publications

(21 citation statements)

References 36 publications

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“…The electron-electron interactions of the molecules are estimated with GGA through Perdew-Burke-Ernzerhof (PBE) exchange correlation [12,13]. In the present work, GGA-PPE functional is used throughout the calculation [14][15][16][17]. The optimization of the molecular geometry is taken into picture by decreasing the atomic forces of the atoms, which is smaller than 0.05 eV/Å .…”

Section: Methodsmentioning

confidence: 99%

Investigation on electronic transport property of cerium nitride nanoribbon-based molecular device: a first-principles study

2014

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Cerium nitride-based molecular device transport properties are investigated using density functional theory. The electronic transport properties are related in terms of density of states (DOS) and transmission spectrum. The peak maximum in the DOS arises due to the overlapping of different orbitals of cerium and nitrogen atoms. Under zero bias condition, the contribution of f orbitals in cerium atom is seen whereas increasing the bias voltage, f electrons gets perturbed and there is no contribution of f orbital electrons for higher bias voltages. The electron density is seen more in nitrogen sites. The transmission of charges under various bias voltages gives the transmission spectrum. The geometry of structure and overlapping of orbitals leads to the variation in peak maximum in the nanoribbon. The electronic transport property of CeN nanoribbon provides an insight to enhance the transport property in functional nanomaterials.

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Section: Methodsmentioning

confidence: 99%

Investigation on electronic transport property of cerium nitride nanoribbon-based molecular device: a first-principles study

2014

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“…3. The interpretation for our MIES spectra was derived from the previously reported theoretical and experimental results of the surface electronic structures of the ZnPc molecule [5,6,9]. In Fig.…”

Section: B Znpc/si(100) Surfacementioning

confidence: 99%

“…STM results were reported that the orientation of the adsorbed MePc depends on the structure of the substrate surface. The surface electronic structures of CuPc and ZnPc were calculated using theoretical methods such as density functional theory (DFT) [3][4][5][6]. These results showed partial density of states for each atom in the CuPc and ZnPc molecules.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of MePc/Si(100) Surface Studied Using Metastable-Atom Induced Electron Spectroscopy

Ikari

Matsuo

Uesugi

et al. 2016

e-J. Surf. Sci. Nanotech.

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Metal phthalocyanines (MePc) have unique features applicable to the field of electronics and optics. In this study, we observe the surface electronic structure of MePc (Me = Cu, Zn) adsorbed Si(100) using metastable-atom induced electron spectroscopy (MIES). MePc molecules are deposited for less than 2000 s in vacuum at room temperature. At the initial adsorption of the MePc, each molecule lays flat on the substrate and the center metal atom is on top. This orientation of the adsorbed molecules gradually changed with an increase in the deposition time of the MePc. When the MePc covered surface was annealed by direct current heating at 800• C or below, the molecules started to decompose and desorbed from the Si(100) surface. However, Cu atoms remained on the surface. We discuss the adsorption structure based on the deposition time and behavior of the MePc molecule with annealing.

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“…47,48 Low-workfunction Cu also facilitates a stronger adhesion with ZnPC to provide a strong electronic conductivity. [49][50][51][52] Importantly, in such a simple embodiment, a single m-DropFC can show a signicantly high j oc of $0.58 V and a power density of $0.72 mW cm À2 per unit mass of the fuel. Ten such m-DropFCs show a power density of $7 mW cm À2 at an efficiency of 3.4%, which highlights the potential of such device for m-VLSI and scale up.…”

Section: Introductionmentioning

confidence: 99%