Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

Berland, Kristian; Einstein, T. L.; Hyldgaard, Per

doi:10.1103/physrevb.80.155431

Cited by 80 publications

(138 citation statements)

References 62 publications

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“…The unit cell contains sufficient space in the plane of graphene for the repeated images of the n-alkane molecules to interact only little. As explained below, we make sure to explicitly subtract the small lateral interaction of the periodic images of the molecules from our results [12,27]. In the direction perpendicular to graphene the introduction of ∼ 19Å of vacuum above the adsorbed alkane ensures that no interaction across unit cell boundaries takes place.…”

Section: Methods Of Computationmentioning

confidence: 99%

Desorption of n-alkanes from graphene: a van der Waals density functional study

Londero

Karlson

Landahl

et al. 2012

J. Phys.: Condens. Matter

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A recent study of temperature programmed desorption (TPD) measurements of small n-alkanes (CN H2N+2) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption energy with increasing n-alkane chain length. We here present a van der Waals density functional study of the desorption barrier energy of the ten smallest n-alkanes (N = 1 to 10) from graphene. We find linear scaling with N , including a nonzero intercept with the energy axis, i.e., an offset at the extrapolation to N = 0. This calculated offset is quantitatively similar to the results of the TPD measurements. From further calculations of the polyethylene polymer we offer a suggestion for the origin of the offset.

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Section: Methods Of Computationmentioning

confidence: 99%

Desorption of n-alkanes from graphene: a van der Waals density functional study

Londero

Karlson

Landahl

et al. 2012

J. Phys.: Condens. Matter

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“…These results are consistent with the general understanding that the stronger the coupling, the more severe is the perturbation of the intrinsic molecular states. As the adsorption of benzene on Cu(111) has been well documented [25][26][27][28][29][30], here we attempt to understand our results using benzene as a reference. Benzene is weakly adsorbed with an adsorption height of 3:6 $ 3:7 A [27,29,30].…”

mentioning

confidence: 99%

“…As the adsorption of benzene on Cu(111) has been well documented [25][26][27][28][29][30], here we attempt to understand our results using benzene as a reference. Benzene is weakly adsorbed with an adsorption height of 3:6 $ 3:7 A [27,29,30]. Toyoda et al predicted that a reduction of the benzeneCu distance lowers the work function at a rate of $0:1 eV=0:1 A when the distance falls in the range of 2.5-3.5 Å [29].…”

mentioning

confidence: 99%

Cooperative Modulation of Electronic Structures of Aromatic Molecules Coupled to Multiple Metal Contacts

et al. 2013

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We use cryogenic scanning tunneling microscopy and spectroscopy and density-functional theory calculations to inspect the modulation of electronic states of aromatic molecules. The molecules are selfassembled on a Cu(111) surface forming molecular networks in which the molecules are in different contact configurations, including laterally coupled to different numbers of coordination bonds and vertically adsorbed at different heights above the substrate. We quantitatively analyze the molecular states and find that a delocalized empty molecular state is modulated by these multiple contacts in a cooperative manner: its energy is down shifted by $0:16 eV for each additional lateral contact and by $0:1 eV as the vertical molecule-surface distance is reduced by 0.1 Å in the physisorption regime. We also report that in a moleculemetal-molecule system the bridging metal can mediate the electronic states of the two molecules. DOI: 10.1103/PhysRevLett.110.046802 PACS numbers: 73.20.Hb, 68.37.Ef, 73.63.Rt, 85.65.+h The electronic structure of a molecule is subject to the coupling of the molecule with its environment [1,2]. A thorough understanding of this issue is of great importance in the field of molecular electronics considering that the characteristics of molecular devices are determined by the molecular electronic structures and their contacts [3]. For example, a metal-molecule interface may strongly modify the molecular orbitals, and consequently, molecular conductance [3]. As one of the ultimate goals of molecular electronics is to realize single-molecule devices, wherein single molecules are connected to electrodes, one needs to understand how molecule-electrode coupling affects the molecular electronic structures at the level of individual molecules. Scanning tunneling microscopy and spectroscopy (STM-STS) have been used to address this challenging problem owing to their capability of resolving geometric details of molecule-metal contacts and simultaneously measuring the single-molecule electronic properties. These studies revealed in great detail that the molecular frontier orbitals are modulated when the molecules are coupled to metal atoms or a metal substrate [4][5][6][7][8][9][10][11][12][13][14]. So far, most of these studies focused on molecules coupled to one or at most two metal contacts. In future single-molecule devices, however, the molecules will be mostly connected to multiple electrodes, for example, to source, drain and gate electrodes in a field-effect transistor [15][16][17][18][19][20]. It is highly desirable to study individual molecules that are coupled to multiple metal contacts.In this Letter, we report on a combined study with low-temperature STM-STS and density-functional theory (DFT) of the electronic structures of extended aromatic molecules that are coupled with multiple metal contacts. The molecules are attached laterally to two or three neighboring molecules through metal-ligand coordination bonds and vertically to a metal surface at different distance. These parameters can be se...

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“…Including the Van der Waals interaction in DFT [29] has been shown to supplement chemisorption in the characterization of some adsorbate systems [29][30][31] . In the present DFT calculation the Van der Waals effect is not included, but reasonable agreement with experiments 1 is reached.…”

Section: Discussionmentioning

confidence: 99%

Theory of orthogonal interactions of CO molecules on a one-dimensional substrate

et al. 2012

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A minimal model based on density functional theory is proposed and solved to explain the unusual chemisorption properties of carbon-monooxide (CO) molecules on Cu (110) (1) the strong lifting of the host Cu atom by 1Å, and (2) the highly anisotropic CO-CO interaction leading to self-assembly into a nano-grating structure. Our model implies the 1D nature of the surface band is the key to these two features. We illustrate how formation of a chemical bond through specific orbital interactions between an adsorbate and 1D dispersive states of the substrate can impact the surface geometrical and electronic structure.

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Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

Cited by 80 publications

References 62 publications

Desorption of n-alkanes from graphene: a van der Waals density functional study

Desorption of n-alkanes from graphene: a van der Waals density functional study

Cooperative Modulation of Electronic Structures of Aromatic Molecules Coupled to Multiple Metal Contacts

Theory of orthogonal interactions of CO molecules on a one-dimensional substrate

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