Prediction of the infrared spectrum of water on graphene substrate using hybrid classical/quantum simulation

IR spectroscopy is one of the most important methods for clarifying the microscopic behavior of surficial water. We theoretically predict the IR spectrum of water molecules on a graphene substrate using a hybrid method that combines classical molecular dynamics and density functional theory. The IR...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Japanese Journal of Applied Physics 2019-06, Vol.58 (6), p.68008
Hauptverfasser:	Maekawa, Yuki, Sasaoka, Kenji, Yamamoto, Takahiro
Format:	Artikel
Sprache:	eng
Schlagworte:	Blue shift Density functional theory Graphene Hydrogen bonds Infrared spectroscopy Molecular dynamics Spectrum analysis Substrates Water chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!