Quantum Mechanical Derived (VdW-DFT) Transferable Lennard–Jones and Morse Potentials to Model Cysteine and Alkanethiol Adsorption on Au(111) (Adv. Mater. Interfaces 30/2024)
Emiliano Ventura-Macias, P. M. Martinez, Rubén Pérez, J. G. Vilhena
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引用次数: 0
Abstract
Surface Energy
In article 2400369, Rubén Pérez, Guilherme Vilhena, and co-workers identifies PBE+D3 as the optimal DFT method for thiol adsorption on Au(111). It introduces new Morse and Lennard-Jones parameters for the Au(111)-S interface, compatible with popular force fields and MD engines, offering deeper insights into the dynamics of this crucial Gold-Sulfur interface.
期刊介绍：
Advanced Materials Interfaces publishes top-level research on interface technologies and effects. Considering any interface formed between solids, liquids, and gases, the journal ensures an interdisciplinary blend of physics, chemistry, materials science, and life sciences. Advanced Materials Interfaces was launched in 2014 and received an Impact Factor of 4.834 in 2018.
The scope of Advanced Materials Interfaces is dedicated to interfaces and surfaces that play an essential role in virtually all materials and devices. Physics, chemistry, materials science and life sciences blend to encourage new, cross-pollinating ideas, which will drive forward our understanding of the processes at the interface.
Advanced Materials Interfaces covers all topics in interface-related research:
Oil / water separation,
Applications of nanostructured materials,
2D materials and heterostructures,
Surfaces and interfaces in organic electronic devices,
Catalysis and membranes,
Self-assembly and nanopatterned surfaces,
Composite and coating materials,
Biointerfaces for technical and medical applications.
Advanced Materials Interfaces provides a forum for topics on surface and interface science with a wide choice of formats: Reviews, Full Papers, and Communications, as well as Progress Reports and Research News.
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