Ralf Tonner
YOU?
Author Swipe
View article: Through Stronger Hindrance to Higher Reactivity: Influence of the Alkyl Chains on the Activation Energy of Ether Cleavage on Silicon
Through Stronger Hindrance to Higher Reactivity: Influence of the Alkyl Chains on the Activation Energy of Ether Cleavage on Silicon Open
Reactivity in surface chemistry is often discussed in terms of the interaction between surface states and the functional groups of the reacting molecule. Herein, we demonstrate that for finite submonolayer coverage, i.e., surface coverage …
View article: Through Stronger Hindrance to Higher Reactivity: Influence of the Alkyl Chains on the Activation Energy of Ether Cleavage on Silicon
Through Stronger Hindrance to Higher Reactivity: Influence of the Alkyl Chains on the Activation Energy of Ether Cleavage on Silicon Open
Reactivity in surface chemistry is often discussed in terms of the interaction between surface states and the functional groups of the reacting molecule. Herein, we demonstrate that for finite submonolayer coverage, i.e., surface coverage …
View article: Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear‐Electronic Orbital <scp>DFT</scp> and Energy Decomposition Analysis
Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear‐Electronic Orbital <span>DFT</span> and Energy Decomposition Analysis Open
We investigated primary and secondary geometric isotope effects (H, D, T) on charge‐inverted hydrogen bonds (CIHB) and dihydrogen bonds (DHB) using nuclear‐electronic orbital density functional theory (NEO‐DFT). The dianionic but electroph…
View article: Role of idealized surface representations in computational AS-ALD: Assessing trimethoxypropylsilane blocking performance for Al2O3 deposition with crystalline SiO2
Role of idealized surface representations in computational AS-ALD: Assessing trimethoxypropylsilane blocking performance for Al2O3 deposition with crystalline SiO2 Open
Area-selective atomic layer deposition (AS-ALD) using small molecule inhibitors (SMIs) holds promise for thin-film patterning but suffers from selectivity loss over multiple cycles. This study explores the mechanisms causing this loss duri…
View article: Design and Engineering of Semiconductor–Organic Interfaces: Multilayer Synthesis on the Si(001) Surface Based on Cyclooctyne Chemistry
Design and Engineering of Semiconductor–Organic Interfaces: Multilayer Synthesis on the Si(001) Surface Based on Cyclooctyne Chemistry Open
ConspectusIn this Account, we will focus on how chemoselective strategies were employed for the controlled synthesis of organic multilayers on silicon, thus forming well-defined semiconductor-organic interfaces. We will start with the chem…
View article: Infrared Photodissociation Spectroscopy of Fluoride–Anion Hexafluoroisopropanol Complexes: Solvation-Suppressed Proton Transfer
Infrared Photodissociation Spectroscopy of Fluoride–Anion Hexafluoroisopropanol Complexes: Solvation-Suppressed Proton Transfer Open
We characterize the interaction in fluoride-anion complexes with up to three hexafluoroisopropanol (HFIP) molecules using gas-phase ion vibrational spectroscopy combined with electronic structure calculations and an energy decomposition an…
View article: Geometrical isotope effects on chemical bonding in hydrogen bonded systems: Combining nuclear-electronic orbital DFT and energy decomposition analysis
Geometrical isotope effects on chemical bonding in hydrogen bonded systems: Combining nuclear-electronic orbital DFT and energy decomposition analysis Open
We investigated primary and secondary geometric isotope effects (H, D, T) on charge-inverted hydrogen bonds (CIHB) and dihydrogen bonds (DHB) using nuclear-electronic orbital density functional theory (NEO-DFT). The dianionic but electroph…
View article: Chemical Functionalization of a Unique 2D Material─Computational Prediction for Cyclooctyne on the Biphenylene Network
Chemical Functionalization of a Unique 2D Material─Computational Prediction for Cyclooctyne on the Biphenylene Network Open
View article: Adsorption of Methanol on Si(001) Revisited: Alternative Reaction Pathways at Increased Surface Temperature
Adsorption of Methanol on Si(001) Revisited: Alternative Reaction Pathways at Increased Surface Temperature Open
View article: Computational <i>Ab Initio</i> Approaches for Area-Selective Atomic Layer Deposition: Methods, Status, and Perspectives
Computational <i>Ab Initio</i> Approaches for Area-Selective Atomic Layer Deposition: Methods, Status, and Perspectives Open
View article: High-Density Self-Assembled Monolayers of NHCs on Au(111) – Observation of Normal and Mesoionic Bonding Modes
High-Density Self-Assembled Monolayers of NHCs on Au(111) – Observation of Normal and Mesoionic Bonding Modes Open
N-heterocyclic carbenes (NHCs) continue to attract interest as novel ligands for self–assembled monolayers on metals due to their propensity to form strong bonds to a variety of metals. However, understanding of the effect of NHC structura…
View article: Infrared Photodissociation Spectroscopy of Fluoride Anion Hexafluoroisopropanol Complexes: Solvation-suppressed Proton Transfer
Infrared Photodissociation Spectroscopy of Fluoride Anion Hexafluoroisopropanol Complexes: Solvation-suppressed Proton Transfer Open
We characterize the interaction in fluoride anion complexes with up to three hexafluoroisopropanol (HFIP) molecules using gas-phase ion vibrational spectroscopy combined with electronic structure calculations and an energy decomposition an…
View article: Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities
Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities Open
This study benchmarks the nuclear electronic orbital density functional theory (NEO‐DFT) method for a set of molecules that is larger than in previous studies. The focus is on proton affinity predictions to assess the influences of computa…
View article: Unveiling Correlations in Metal‐Organic Interface Properties: A Computational Exploration of Alternant and Non‐Alternant π‐Electron Systems
Unveiling Correlations in Metal‐Organic Interface Properties: A Computational Exploration of Alternant and Non‐Alternant π‐Electron Systems Open
Metal‐organic interfaces are critical in organic electronic devices, influencing key performance properties. Understanding these relationships is essential for improving such devices. Polycyclic conjugated hydrocarbons (PCHs) with alternan…
View article: Chemical functionalization of a unique 2D material – Computational prediction for cyclooctyne on the biphenylene network
Chemical functionalization of a unique 2D material – Computational prediction for cyclooctyne on the biphenylene network Open
The chemical functionalization of the biphenylene network with the organic adsorbate cyclooctyne is predicted using density functional theory. As a novel 2D material, the biphenylene network has attracted a lot of attention in the material…
View article: Low Temperature Atomic Layer Deposition of (00<i>l</i>)‐Oriented Elemental Bismuth
Low Temperature Atomic Layer Deposition of (00<i>l</i>)‐Oriented Elemental Bismuth Open
This study presents the first successful demonstration of growing elemental bismuth (Bi) thin films via thermal atomic layer deposition (ALD) using Bi(NMe 2 ) 3 as the precursor and Sb(SiMe 3 ) 3 as the co‐reactant. The films were deposite…
View article: Niedertemperatur‐Atomlagenabscheidung von (00<i>l</i>)‐Orientiertem Elementarem Bismut
Niedertemperatur‐Atomlagenabscheidung von (00<i>l</i>)‐Orientiertem Elementarem Bismut Open
Diese Studie präsentiert den ersten erfolgreichen Nachweis der Herstellung von elementaren Bismut (Bi)‐Dünnfilmen mittels thermischer Atomlagenabscheidung (ALD) unter Verwendung von Bi(NMe 2 ) 3 als Präkursor und Sb(SiMe 3 ) 3 als Co‐Reakt…
View article: Accurately Computed Dimerization Trends of ALD Precursors and Their Impact on Surface Reactivity in Area-Selective Atomic Layer Deposition
Accurately Computed Dimerization Trends of ALD Precursors and Their Impact on Surface Reactivity in Area-Selective Atomic Layer Deposition Open
View article: On-Surface Synthesis and Characterization of Pentadecacene and Its Gold Complexes
On-Surface Synthesis and Characterization of Pentadecacene and Its Gold Complexes Open
Acenes are an important class of polycyclic aromatic hydrocarbons that have gained considerable attention from chemists, physicists, and material scientists, due to their exceptional potential for organic electronics. They serve as an idea…
View article: Quantifying hexafluoroisopropanol's hydrogen bond donor ability: infrared photodissociation spectroscopy of halide anion HFIP complexes
Quantifying hexafluoroisopropanol's hydrogen bond donor ability: infrared photodissociation spectroscopy of halide anion HFIP complexes Open
We quantifying hexafluoroisopropanol's hydrogen bond (HB) donor ability by ion vibrational spectroscopy. The observed red-shifts reflect the extent of charge transfer along the proton transfer coordinate and correlate with the difference i…
View article: Energy decomposition analysis for excited states: an extension based on TDDFT
Energy decomposition analysis for excited states: an extension based on TDDFT Open
Energy decomposition analysis (EDA) is extended by the excited state EDA (exc-EDA) using time-dependent density functional theory (TDDFT). Validated through studies on exciplexes, it demonstrates utility by singlet fission in pentacene.
View article: Luminescent lanthanide complexes supported by ditopic Schiff-base/calix[4]arene macrocycles: synthesis, structure, and luminescence properties of [Ln<sub>2</sub>(H<sub>2</sub>L2)(H<sub>2</sub>O)<sub>2</sub>] (Ln = La, Eu, Tb, Yb)
Luminescent lanthanide complexes supported by ditopic Schiff-base/calix[4]arene macrocycles: synthesis, structure, and luminescence properties of [Ln<sub>2</sub>(H<sub>2</sub>L2)(H<sub>2</sub>O)<sub>2</sub>] (Ln = La, Eu, Tb, Yb) Open
Schiff-base units in homo- and heterodinuclear lanthanide complexes can act as antennas for sensitization of Eu and Tb luminescence.
View article: Computational ab initio approaches for area-selective atomic layer deposition: methods, status and perspectives
Computational ab initio approaches for area-selective atomic layer deposition: methods, status and perspectives Open
Area-selective atomic layer deposition (AS-ALD) has emerged as a transformative technique in nanotechnology, enabling the precise deposition of materials on designated substrates while preventing unwanted growth on adjacent surfaces. This …
View article: Quantifying Hexafluoroisopropanol’s H-Bond Donor Ability: Infrared Photodissociation Spectroscopy of Halide Anion HFIP Complexes
Quantifying Hexafluoroisopropanol’s H-Bond Donor Ability: Infrared Photodissociation Spectroscopy of Halide Anion HFIP Complexes Open
We report on the gas phase vibrational spectroscopy (3500-950 cm-1) of halide anion complexes with 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) and its partially deuterated analog (HFIP-d1). Infrared photodissociation spectra of messenger-tagg…
View article: Energy Decomposition Analysis for excited states: An Extension based on TDDFT
Energy Decomposition Analysis for excited states: An Extension based on TDDFT Open
To enhance the understanding of photochemical reactivity and its mechanisms, it is essential to analyze bonding interactions in excited-state reactions. Such insights can aid in optimizing these reactions. This paper presents an energy dec…
View article: The surface chemical bond of a nonbenzenoid aromatic hydrocarbon: Acepleiadylene versus pyrene
The surface chemical bond of a nonbenzenoid aromatic hydrocarbon: Acepleiadylene versus pyrene Open
View article: Accurately computed dimerization fraction of ALD precursors and their impact on surface reactivity in area-selective atomic layer deposition
Accurately computed dimerization fraction of ALD precursors and their impact on surface reactivity in area-selective atomic layer deposition Open
The Lewis acidic nature of aluminum atoms in common precursors for the atomic layer deposition (ALD) of Al2O3 can lead to dimerization. This study investigates whether these compounds predominantly exist as monomers or dimers under ALD con…
View article: Trends in the Reactivity of Pentacyclic Ether Derivatives on Silicon and Germanium Surfaces Revealed by Energy Decomposition Analysis for Extended Systems
Trends in the Reactivity of Pentacyclic Ether Derivatives on Silicon and Germanium Surfaces Revealed by Energy Decomposition Analysis for Extended Systems Open
We analyze the adsorption and ring‐opening reaction of pentacyclic chalcogen alkyls with chalcogen atoms ranging from oxygen to tellurium using computational analysis. Thus extends our previous investigation of THF on silicon towards germa…
View article: An Atomistic Picture of Buildup and Degradation Reactions in Area-Selective Atomic Layer Deposition with a Small Molecule Inhibitor
An Atomistic Picture of Buildup and Degradation Reactions in Area-Selective Atomic Layer Deposition with a Small Molecule Inhibitor Open
We investigate the blocking layer formation of the trimethoxypropylsilane small molecule inhibitor (SMI), its blocking mechanisms, and all relevant blocking layer disintegration reactions on SiO2 in the area-selective atomic layer depositi…
View article: Unraveling the impact of nuclear quantum effects on proton affinity using nuclear electronic orbital-density functional theory: A Comprehensive Benchmark Study
Unraveling the impact of nuclear quantum effects on proton affinity using nuclear electronic orbital-density functional theory: A Comprehensive Benchmark Study Open
This work presents a benchmarking of the nuclear electronic orbital-method used for multicomponent density functional theory calculations (NEO-DFT). We check the influence of the different parameters necessary in the method at the example …