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See detailNonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects
Maass, Friedrich; Ajdari, Mohsen; Cheenicode Kabeer, Fairoja et al

in Journal of Physical Chemistry Letters (2019), 10

Adsorption energies of chemisorbed molecules on inorganic solids usually scale linearly with molecular size and are well described by additive scaling laws. However, much less is known about scaling laws ... [more ▼]

Adsorption energies of chemisorbed molecules on inorganic solids usually scale linearly with molecular size and are well described by additive scaling laws. However, much less is known about scaling laws for physisorbed molecules. Our temperature-programmed desorption experiments demonstrate that the adsorption energy of acenes (benzene to pentacene) on the Au(111) surface in the limit of low coverage is highly nonadditive with respect to the molecular size. For pentacene, the deviation from an additive scaling of the adsorption energy amounts to as much as 0.7 eV. Our first-principles calculations explain the observed nonadditive behavior in terms of anisotropy of molecular polarization stemming from many-body electronic correlations. The observed nonadditivity of the adsorption energy has implications for surface-mediated intermolecular interactions and the ensuing on-surface self-assembly. Thus, future coverage-dependent studies should aim to gain insights into the impact of these complex interactions on the self-assembly of π-conjugated organic molecules on metal surfaces. [less ▲]

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See detailFirst-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis
Cheenicode Kabeer, Fairoja; Chen, Wei; Madix, Robert J. et al

in Journal of Physical Chemistry C (2017), 121

Microscopic understanding of molecular adsorption on catalytic surfaces is crucial for controlling the activity and selectivity of chemical reactions. However, for complex molecules, the adsorption ... [more ▼]

Microscopic understanding of molecular adsorption on catalytic surfaces is crucial for controlling the activity and selectivity of chemical reactions. However, for complex molecules, the adsorption process is very systemspecific and there is a clear need to elaborate systematic understanding of important factors that determine catalytic functionality. Here, we investigate the binding of eight molecules, including seven alkoxides and one carboxylate, on the Au(111) and Au(110) surfaces. Our density-functional theory calculations including long-range van der Waals interactions demonstrate the significant role of these “weak” noncovalent forces on the adsorption structures, energetics, and relative adsorbate stabilities. Interestingly, the binding energy trends are insensitive to the surface structure. Instead, the adsorption stability depends strongly on the structural and chemical characteristics of the molecules: linear vs branching configurations, number of unsaturated C−C bonds, bidentate adsorption, and the presence of electronegative atoms. Our calculations help establish the influence of individual and collective chemical factors that determine the catalytic selectivity of alkoxides. [less ▲]

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See detailNoncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold
Karakalos, Stavros; Xu, Yunfei; Cheenicode Kabeer, Fairoja et al

in Journal of the American Chemical Society (2016), 138(46), 15243-15250

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