An ab-initio study of pentacene on aluminum (100) surface

Simeoni, Mirko; Picozzi, Silvia; Delley, B.

doi:10.1016/j.susc.2004.05.015

Cited by 32 publications

(30 citation statements)

References 28 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: 78%

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: 78%

Anchoring and Bending of Pentacene on Aluminum (001)

et al. 2015

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“…17. The MD simulations are necessary to get the relative coordinates of the biomolecule and the nanotube since DFT optimization alone does not account for van der Waals forces [15], which are important in nanotube/biomolecule interactions [16]. The maximum displacement of the atoms of the tube with respect to the ideal case was about 0.3 Å as in SET II.…”

Section: Set IIImentioning

confidence: 99%

Basis-set choice for DFT/NEGF simulations of carbon nanotubes

2009

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We investigate the effect of the choice of the basis set on the results of ab initio (density functional theory/nonequilibrium Green's function) calculations of the bandgap of semiconducting carbon nanotubes, and near-zero-bias conductance of metallic carbon nanotubes. Both ideal and deformed carbon nanotubes are studied, as well as nanotubes with an adsorbed biomolecule. The results show that the near-zero-bias conductance of armchair nanotubes can be calculated accurately with a minimal basis set, with the exception of the (2,2) tube, where a polarized basis set is necessary to accurately predict the metallic behaviour of this tube. For zigzag tubes, a double-zeta polarized basis set is in general required for accuracy in bandgap and near-zerobias conductance calculations.

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“…In ATK, two-probe simulations were performed where the coordinates of the central region were those calculated from the MD simulations as explained above. It is important to note that the coordinates cannot be simply obtained through DFT optimization because DFT does not account for van der Waals forces [20,21], which play an important role in the interaction between nanotubes and amino acids [20,22]. The central region was sandwiched between two semi-infinite CNT electrodes of the same chirality as the nanotube in the central region.…”

Section: Simulated Structuresmentioning

confidence: 99%

Bias-dependent amino-acid-induced conductance changes in short semi-metallic carbon nanotubes

2009

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Abstract.We study the interaction between short semi-metallic carbon nanotubes and different amino acids using molecular dynamics and ab initio (density functional theory/non-equilibrium Green's function) simulations. We identify two different mechanisms of nanotube-conductance-change upon adsorption of amino acids: one due to the change of the coordinates of the nanotube arising from van der Waals interaction forces with the adsorbed amino acid; and one due to electrostatic interactions, which appear only in the case of charged amino acids. We also find that the transport mechanism and the changes in the conductance of the tube upon amino-acid adsorption are bias-dependent.PACS number: 72.80.RJ Submitted to: Nanotechnology Bias-dependent conductance changes in short semi-metallic carbon nanotubes 2

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An ab-initio study of pentacene on aluminum (100) surface

Cited by 32 publications

References 28 publications

Anchoring and Bending of Pentacene on Aluminum (001)

Anchoring and Bending of Pentacene on Aluminum (001)

Basis-set choice for DFT/NEGF simulations of carbon nanotubes

Bias-dependent amino-acid-induced conductance changes in short semi-metallic carbon nanotubes

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