Coverage effects on phenol adsorption on Si(100)2×1 as: A first principle calculation

Carbone, Marilena; Cazzato, Paolo; Caminiti, Ruggero

doi:10.1016/j.susc.2008.12.029

Cited by 12 publications

(7 citation statements)

References 26 publications

(30 reference statements)

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“…Since the surface only interacts with an end side of the molecule, the main conformation of itself remains after the adsorption process. Furthermore, this pattern has also been observed in the adsorption of phenol with different materials. , In both patterns, charge transference was detected. These features agree with a previously proposed mechanism of environmentally persistent free radicals However, data reported in such a study indicates that charge transference is unidirectional, from the surface toward the molecule.…”

Section: Results and Discussionsupporting

confidence: 54%

DFT Analysis of the Adsorption of Phenol on the Nonpolar (101̅0) ZnO Surface

2019

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In this work, a study of the molecular adsorption and geometry of phenol on the nonpolar (101̅0) ZnO surface has been carried out. In an attempt to reproduce a more realistic system, an oxygen vacancy has been introduced in the surface, which leads to an increase in the band gap, from 1.16 eV for the pristine surface to 1.38 eV in the defective one, and a local level within the band gap, which corresponds to an F-center type. Calculations performed after the introduction of a phenol molecule in different configurations over the surface suggest that dissociative chemisorption is the main phenomena, with two interesting scenarios: first, the charge can be transferred from the molecule toward the surface, and vice versa, depending on the adsorption site.

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Section: Results and Discussionsupporting

confidence: 54%

DFT Analysis of the Adsorption of Phenol on the Nonpolar (101̅0) ZnO Surface

2019

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“…Filler et al have also pointed out that coverage will be an exciting topic for future study in the field of organic chemistry functionalization of semiconductors . On the other hand, coverage effects on phenol adsorption on Si(100), 1-propanol adsorption on Si(001), and electronic structures of thiophene on Ge(100) have been investigated as examples. These works separately demonstrate that the adsorption configuration of phenol is different, the band gap of the Si/1-propanol film increases, and the bonding states of thiophene species change with increasing coverage.…”

Section: Introductionmentioning

confidence: 99%

Coverage-Dependent Behavior on Organic Functionalization of the Semiconductor X(100)-2 × 1 Surface (X = C, Si, and Ge) by Carbene, Silylene, Germylene, and Nitrene: A Periodic DFT Study

Sun

Chen

2010

J. Phys. Chem. C

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Coverage-dependent behavior for chemical functionalization of the semiconductor X(100) (X = C, Si, and Ge) surface by cycloadditions of organic molecules, including carbene (CH2), silylene (SiH2), germylene (GeH2), and nitrene (NH), has been investigated using density functional theory (DFT) coupled with periodic slab models. In particular, we have performed calculations on models with 1, 2, 4, and 8 of these organic molecules, corresponding to coverages of θ = 0.125, 0.25, 0.5, and 1, respectively. The results demonstrate that the adsorption energies decrease when coverage is increased, being attributed to the intermolecular repulsion at high coverage. For the NH molecule, due to its smaller molecular size than CH2, SiH2, and GeH2, the adsorption energy is relatively insensitive to the variation of coverage. Interestingly, at the saturated coverage, the structure of as-formed monolayer organic film among C(100), Si(100), and Ge(100) is different. The large adsorption energies at the saturated coverage clearly suggest the feasibility of forming organic layer films of carbenes and nitrenes onto the semiconductor X(100) surface, thus leading to new hybrid multifunctional materials. In addition, it has also been found that the band gaps can be finely tuned by addition of organic layers onto the X(100) surface; for example, the band gap is significantly widened for the CH2/C(100) and NH/C(100) systems at the saturated coverage in comparison to that of bare C(100). These suggest that there is a promising flexibility for engineering the semiconductor C(100), Si(100), and Ge(100) surfaces by tuning the coverage and type of organic molecules, given the well-known abundance of carbene and nitrene chemistry.

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“…Carbone et al found that the activation barrier for O−H dissociation of phenol on Si(100) is almost independent of the coverage. 17 We expect this to hold on Ge(100), too, as the larger lattice constant of Ge may decrease adsorbate−adsorbate interactions. Hence, once a phenol molecule encounters an uncovered Ge dimer, the reaction would proceed as it does on a bare surface whether a SU adsorbate exists next to the dimer or not.…”

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confidence: 95%

Transition in the Molecular Orientation of Phenol Adsorbates on the Ge(100)-2 × 1 Surface

Shong

Bent

2012

J. Phys. Chem. C

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The coverage-dependent adsorption behavior of phenol on the germanium (100) surface was studied with multiple internal reflection Fourier transform infrared (IR) spectroscopy and density functional theory (DFT) calculations. Phenol chemisorbs via O−H dissociation to form adsorbed phenoxy. A transition between two adsorption configurations as a function of phenol exposure is found. Polarized IR results indicate that the surface phenoxy group lies flat in the low-exposure regime and stands upright upon higher exposures. DFT calculations also support the lying down to standing up transition through both simulated IR shifts and calculated adsorption energies. A π-complex between the phenyl ring and the surface Ge dimer is formed for the lying down configuration, causing a decrease of surface reactivity and necessitating large exposures to form the standing up orientation.

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Coverage effects on phenol adsorption on Si(100)2×1 as: A first principle calculation

Cited by 12 publications

References 26 publications

DFT Analysis of the Adsorption of Phenol on the Nonpolar (101̅0) ZnO Surface

DFT Analysis of the Adsorption of Phenol on the Nonpolar (101̅0) ZnO Surface

Coverage-Dependent Behavior on Organic Functionalization of the Semiconductor X(100)-2 × 1 Surface (X = C, Si, and Ge) by Carbene, Silylene, Germylene, and Nitrene: A Periodic DFT Study

Transition in the Molecular Orientation of Phenol Adsorbates on the Ge(100)-2 × 1 Surface

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