1990
DOI: 10.1016/0039-6028(90)90447-g
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The electronic structure of benzene adsorbed on Ag(111) studied by angle resolved photoemission

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Cited by 63 publications
(98 citation statements)
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“…Our optB88-vdW binding energy of −0.60 eV lies close to the middle of the range of experimental estimates (−0.80 to −0.42 eV). 71,72,75,76 However, since DFT-D2 is faster than the optB88-vdW functional, which is computationally expensive for large unit cells (the computational cost depends on the number of FFT grid points, which is determined by the size of the simulation cell), and because this study necessitates a large number of geometry optimizations, we wanted to determine if the DFT-D2 45 semi-empirical dispersion correction would perform equally well. Table I illustrates that the binding energies computed with the two methods differed by not more than TABLE II.…”
Section: A Benchmarking Benzenementioning
confidence: 99%
“…Our optB88-vdW binding energy of −0.60 eV lies close to the middle of the range of experimental estimates (−0.80 to −0.42 eV). 71,72,75,76 However, since DFT-D2 is faster than the optB88-vdW functional, which is computationally expensive for large unit cells (the computational cost depends on the number of FFT grid points, which is determined by the size of the simulation cell), and because this study necessitates a large number of geometry optimizations, we wanted to determine if the DFT-D2 45 semi-empirical dispersion correction would perform equally well. Table I illustrates that the binding energies computed with the two methods differed by not more than TABLE II.…”
Section: A Benchmarking Benzenementioning
confidence: 99%
“…As a first example, we start with a small molecule: benzene (Bz). This molecule has been highly used and studied as an adsorbate on Ag(111) [42,49,50] and is considered a model system for larger hydrocarbons. Here, Bz is adsorbed in a flat configuration [49] at a distance of 2.96Å [9].…”
Section: From Simple To Complex Interfacesmentioning
confidence: 99%
“…37,57,58,59,60,61 The size and complexity of the perylene molecule is between that of benzene and PTCDA. The structure of an adsorbed perylene monolayer is thought to be similar to that of a PTCDA layer.…”
Section: Introductionmentioning
confidence: 99%