Chemisorption of benzene on Pt (1 1 1) surface: A DFT study with van der Waals interaction

Ayishabi, P.K.; Lakshmikanth, K.G.; Chatanathodi, Raghu

doi:10.1016/j.cplett.2015.08.009

Cited by 15 publications

(12 citation statements)

References 47 publications

(79 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…There are also a few molecules, highlighted by green circles in Figure 6b, that remain unchanged from their appearance as round protrusions 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 in Figure 6a. These molecules are determined to be the ones adsorbed on three-fold hollow sites as previously identified by HREELS experiments 41 . Statistical analysis of STM images like those in Figure 6 reveals that less than ten percent of the benzene molecules at this coverage are in three-fold hollow sites.…”

Section: The Switch In Polarity Between the Images In Figures 6a And mentioning

confidence: 90%

“…A variety of surface science techniques have been used to determine these properties, as well as others such as the binding energy, across numerous metal surfaces, including HREELS 28 , LEED 29 , TPD 30 , ARUPS 31 , XPS 32 and NIXSW 33 .Spectroscopic techniques have also been employed to obtain microscopic information about the commensurability of the structures that benzene forms on different catalytic substrates [34][35][36][37] . In more recent years, theoretical studies have been preferred for the study of the adsorption characteristics of benzene on various metals 27,[38][39][40][41][42][43][44][45] . The molecular self-organization of benzene on these surfaces is thermodynamically driven by competing interactions: (1) the repulsive interactions between the benzene molecules, and (2) the attractive metal-molecule interactions.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Benzene Adsorption on Rh(111): A New Perspective on Intermolecular Interactions and Molecular Ordering

et al. 2018

View full text Add to dashboard Cite

The adsorption of benzene on the Rh(111) substrate was investigated through scanning tunneling microscopy (STM) imaging and density functional theory (DFT) calculations. Experiments were carried out at various surface coverages, with the amount of benzene adsorbed determined to influence the molecular adsorption site, the intermolecular interactions, and the interaction between the molecule and the substrate. At a sub-monolayer coverage of the surface, the molecules are disordered and kept apart by a strong inter-adsorbate repulsion, with a preference for the molecule to adsorb on a three-fold hcp hollow site. At high coverage, the preferred adsorption site becomes the two-fold symmetric bridge site, whether as part of the two dense ordered structures that form at high coverage ((2√3×3)rect or Page 1 of 48 ACS Paragon Plus Environment The Journal of Physical Chemistry (√19×√19)R23.4°) or as part of the disordered array of benzene molecules, which are arranged in formations which resemble the "building blocks" of the ordered overlayers. Despite the adsorption energy for benzene within both dense structures being similar, the (√19×√19)R23.4° overlayer is only observed if the substrate is annealed to 363 K during or after deposition, indicating that the formation of the (√19×√19)R23.4° ordering is inhibited by an activation barrier at lower temperatures and can only be overcome by increasing the temperature of the Rh(111) support.

show abstract

Section: The Switch In Polarity Between the Images In Figures 6a And mentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Benzene Adsorption on Rh(111): A New Perspective on Intermolecular Interactions and Molecular Ordering

et al. 2018

View full text Add to dashboard Cite

show abstract

“…Benzene absorption on Pt(111) surfaces is another widely studied system, both experimentally [62][63][64] and theoretically [53,54,65]. Unlike the case for the coinage metal surfaces, strong chemisorption occurs between carbon (hydrogen) atoms and Pt(111) surface because of the covalent contribution.…”

Section: Scanþrvv10 For Benzene Adsorbed On Metal Surfacesmentioning

confidence: 99%

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

et al. 2016

View full text Add to dashboard Cite

A "best-of-both-worlds" van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short-and intermediate-range interactions with the long-range vdW interaction from rVV10, the revised Vydrov-van Voorhis nonlocal correlation functional. The resultant SCANþrVV10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co (0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.

show abstract

“…Its geometries and energies, while adsorbed onto different metals, have been simulated and measured thoroughly. [13][14][15][16][17] The results show the relevance of the dispersion forces but unfortunately any relevant distortion of the molecule is not likely to be observed. Structural and morphological studies of thin Pc films have been reported for most of the coinage metal surfaces, where a large variety of different phases have been observed, according to the degree of molecule to substrate interaction.…”

Section: Introductionmentioning

confidence: 87%

“…The most favoured adsorption site is bri0, independent of the vdW correction chosen, i.e. the central hexagon of pentacene has the same adsorption site and orientation as reported for benzene,14 although the latter configuration is defined with a different nomenclature. In fact, the azimuthal orientation of benzene with respect to the[101]…”

mentioning

confidence: 88%

Chemisorption of Pentacene on Pt(111) with a Little Molecular Distortion

et al. 2017

View full text Add to dashboard Cite

We investigated the adsorption of pentacene on the (111) surface of platinum, which is an archetypal system for a junction with a low charge-injection barrier. We probed the structural and electronic configurations of pentacene by scanning tunnelling microscopy (STM), X-ray photoemission spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements. We simulated the interface by means of ab initio methods based on the density functional theory (DFT) framework, while including the dispersion forces. We found that the molecules adsorb at the bridge site of the close-compact atom rows with the long axis parallel to the substrate's <110> directions, in a slightly distorted geometry, driven by the good match between the position of carbon atoms of the molecule and the underlying lattice of the surface. Most importantly, a chemical bond is formed at the interface which we attribute to the high chemical reactivity of the Pt substrate.

show abstract

Chemisorption of benzene on Pt (1 1 1) surface: A DFT study with van der Waals interaction

Cited by 15 publications

References 47 publications

Benzene Adsorption on Rh(111): A New Perspective on Intermolecular Interactions and Molecular Ordering

Benzene Adsorption on Rh(111): A New Perspective on Intermolecular Interactions and Molecular Ordering

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

Chemisorption of Pentacene on Pt(111) with a Little Molecular Distortion

Contact Info

Product

Resources

About