A theoretical study of structural and electronic properties of pentacene/Al(1 0 0) interface

Saranya, Govindarajan; Nair, Shiny; Natarajan, V.; Kolandaivel, P.; Senthilkumar, K.

doi:10.1016/j.jmgm.2012.06.008

Cited by 10 publications

(13 citation statements)

References 45 publications

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“…Indeed, if one limits to PBE interactions as in Ref. 29,30 (further confirmed by our calculations without the Grimme correction, not shown), the adsorption strength is clearly underestimated and the specific V-shape is not…”

Section: Geometry and Adsorption Energysupporting

confidence: 76%

Anchoring and Bending of Pentacene on Aluminum (001)

et al. 2015

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We study the structural, electronic, and spectroscopic properties of pentacene adsorbed on Al(001) surface, combining density functional theory (DFT) methods including van der Waals interactions with x-ray photoemission (XPS), near-edge x-ray absorption fine structure (NEXAFS), and scanning tunneling microscopy (STM). We find a major change of the molecular backbone resulting into a peculiar V-shape bending, due to the direct anchoring of the two central carbons atop two Al atoms underneath.In the most stable adsorption configuration, pentacene is oriented with the long axis parallel to the substrate [110] direction, where such anchoring is favored by optimally matched interatomic distances. Remarkably, due to the generally low degree of order, we measure by STM a significant portion of molecules oriented along the [100] direction, which also display the same V-shape conformation, as driven by the bond of the central carbon atoms of pentacene to a pair of slightly displaced Al atoms.

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Section: Geometry and Adsorption Energysupporting

confidence: 76%

Anchoring and Bending of Pentacene on Aluminum (001)

et al. 2015

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“…As a first example, we consider the interface between a pentacene crystal (PC) and the Au(1 1 1) surface, which has been widely studied both theoretically [8][9][10][11][12][13] and experimentally [14][15][16][17][18][19][20][21][22][23][24]. We show that the predicted geometries of a pentacene monolayer on Au(1 1 1) recover those observed experimentally.…”

Section: Introductionmentioning

confidence: 74%

Method for determining optimal supercell representation of interfaces

Stradi

Jelver

Smidstrup

et al. 2017

J. Phys.: Condens. Matter

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The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (1 1 1) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

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“…They found that the interaction between pentacene and Al is rather weak and adsorption occurs at a height from the surface of about 5.71 Bohr (3.02 Å) in LDA and of 7.20 Bohr (3.81 Å) in GGA, with a molecular corrugation of 0.74 Å in LDA. The same system was later investigated with LDA and GGA by Saranya et al [ 14 ] who also obtained a very weak adsorption energy with pentacene adsorbed at larger distances from the Al surface (3.4 Å) in LDA and comparable to the previous ones in GGA. Both papers also report Schottky barriers at the junction due to the interfacial electron transfer.…”

Section: Introductionmentioning

confidence: 91%

“…Despite of these interesting applications, only very few basic studies have been done on this system. In particular the challenges in the preparation of a well-ordered Al surface might have hindered the experimental investigations, while the previous ab initio theoretical studies [ 13 – 14 ] on this system were missing long-range van der Waals (vdW) corrections. Simeoni and Picozzi reported a numerical investigation of pentacene on Al(001) by density functional theory (DFT) with the local density approximation (LDA) and the generalized gradient approximation (GGA) [ 13 ].…”

Section: Introductionmentioning

confidence: 99%

Core-level spectra and molecular deformation in adsorption: V-shaped pentacene on Al(001)

Baby¹,

He²,

Brivio³

et al. 2015

Beilstein J. Nanotechnol.

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SummaryBy first-principle simulations we study the effects of molecular deformation on the electronic and spectroscopic properties as it occurs for pentacene adsorbed on the most stable site of Al(001). The rationale for the particular V-shaped deformed structure is discussed and understood. The molecule–surface bond is made evident by mapping the charge redistribution. Upon X-ray photoelectron spectroscopy (XPS) from the molecule, the bond with the surface is destabilized by the electron density rearrangement to screen the core hole. This destabilization depends on the ionized carbon atom, inducing a narrowing of the XPS spectrum with respect to the molecules adsorbed hypothetically undistorted, in full agreement to experiments. When looking instead at the near-edge X-ray absorption fine structure (NEXAFS) spectra, individual contributions from the non-equivalent C atoms provide evidence of the molecular orbital filling, hybridization, and interchange induced by distortion. The alteration of the C–C bond lengths due to the V-shaped bending decreases by a factor of two the azimuthal dichroism of NEXAFS spectra, i.e., the energy splitting of the sigma resonances measured along the two in-plane molecular axes.

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A theoretical study of structural and electronic properties of pentacene/Al(1 0 0) interface

Cited by 10 publications

References 45 publications

Anchoring and Bending of Pentacene on Aluminum (001)

Anchoring and Bending of Pentacene on Aluminum (001)

Method for determining optimal supercell representation of interfaces

Core-level spectra and molecular deformation in adsorption: V-shaped pentacene on Al(001)

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