Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation

Lee, Yeonghun; Kolesov, Grigory; Yao, Xiaolong; Kaxiras, Efthimios; Cho, Kyeongjae

doi:10.1038/s41598-021-88243-2

Cited by 3 publications

(1 citation statement)

References 66 publications

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“…An effective approach to investigate the photoinduced charge transfer in materials relies on the electronic structure within density functional theory (DFT) and especially its dynamics within time-dependent DFT (TDDFT) [17,[20][21][22][23][24][25][26]. Real-time propagation of TDDFT within Ehrenfest dynamics (ED-TDDFT) are used to approach the non-adiabatic molecule dynamics with photoexcitation to interpret the electron-ion system [17,[20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting

Lin

Bocharov

Isakoviča

et al. 2023

Electronic Materials

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Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents has been reported on the rutile TiO2 surface as the excitation energy is around the band gap energy of TiO2. It is interesting whether the extra chloride can be a benefit to the water dissociation or not. In this study, the models of chlorine adatoms placed on the rutile TiO2 (110)/water interface are constructed using ab initio methods. The time-dependent spatial charges, bond-lengths of water molecules, and Hirshfeld charges are calculated by real-time time-dependent density functional theory and the Ehrenfest dynamics theory for investigating the excited state nonadiabatic dynamics of water dissociation. This study presents two photoinduced water-splitting pathways related to chlorine and analyzes the photogenerated hole along the reactions. The first step of water dissociation relies on the localized competition of oxygen charges between the dissociated water and the bridge site of TiO2 for transforming the water into hydroxyl and hydrogen by photoinduced driving force.

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Section: Introductionmentioning

confidence: 99%

Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting

Lin

Bocharov

Isakoviča

et al. 2023

Electronic Materials

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First principles reaction processes of Co(CO)3NO as an atomic layer deposition precursor on SiO2 and Co surfaces

Ashburn,

Lang,

et al. 2024

Journal of Vacuum Science &Amp; Technology A

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As devices continue to scale down in size, new patterning and deposition techniques are growing in interest. Atomic layer deposition (ALD) has shown to have promising results in selective and low-temperature deposition processes with high conformality and atomic layer control. These properties have led to the increased dependence on ALD process for device fabrication. To further achieve low-temperature deposition, electron enhanced ALD (EE-ALD) has been introduced. EE-ALD is shown to be a viable option for depositing films at room temperature as a way to supplement the thermal energy otherwise needed to overcome activation energies in the deposition process. Furthermore, metals such as Co and Ru are shown to have promising results in replacing Cu lines while using smaller barriers and liners, thus increasing the effective cross section of the conducting interconnect. The reduction in the barrier and liner needed to inhibit dielectric diffusion is responsible for an improved conductivity in Co and Ru lines when compared to Cu with total cross sections below 250 nm2. This work focuses on first principles and atomistic modeling studies on the reaction processes which occur in the deposition of Co films using the precursor Co(CO)3NO and how EE-ALD is used to reduce the deposition temperature. The roles of electron enhancement are investigated for possible electronic excitations of precursor molecules and local surface heating mechanisms.

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A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics

Sibanda

Oyinbo

Jen

2022

Nanotechnology Reviews

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The use of computational modelling and simulation methodologies has grown in recent years as researchers try to understand the atomic layer deposition (ALD) process and create new microstructures and nanostructures. This review article explains and simplifies two simulation methodologies, molecular dynamics and the density functional theory (DFT), in solving atomic layer deposition problems computationally. We believe that these simulation methodologies are powerful tools that can be utilised in atomic layer deposition. DFT is used to solve problems in surface science and catalysis (predicting surface energy, adsorption energy, charge transfer, etc.), semiconductors (band structure, defect bands, band gap, etc.), superconductors (electron–phonon coupling, critical transition temperature), and molecular electronics (conductance, current–voltage characteristics). Molecular dynamics (MD) is used to predict the kinetic and thermodynamic properties of a material. Of interest in this article is a review where different material problems emanating from atomic layer deposition from these fields have been addressed by DFT and MD. Selected publications are discussed where DFT and MD have been successfully applied in atomic layer deposition (and related processes in some instances). The applications of DFT stretch from binding energy calculations of molecules and the solid band structure in chemistry and physics, respectively, computing the electron density up to determining the properties of a many-electron system. Also highlighted in this review study are the challenges that DFT and MD simulations must overcome.

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Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation

Cited by 3 publications

References 66 publications

Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting

Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting

First principles reaction processes of Co(CO)3NO as an atomic layer deposition precursor on SiO2 and Co surfaces

A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics

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