Work

First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper

Year: 2025

Type: article

Abstract: Molecular vibrations within a hydrogen-bonded network are expected to be significantly anharmonic and hence poorly described by conventional normal-mode analysis. Moreover, the rather flat potential energy landscapes experienced in such cases imply sampling of several local-energy minima, casting further doubt upon the standard methodology. Both difficulties may be overcome through first-principles molecular dynamics, used here to obtain vibrational spectra and thermal ellipsoids for glycinate adsorbed on copper. Vibrational anisotropy and signatures of hydrogen bonding are highlighted and discussed.

Source: ACS Omega

DOI: 10.1021/acsomega.5c00210

Authors: Alexander D. Ievins, Marco Sacchi, Stephen J. Jenkins

Institutions: University of Cambridge, University of Surrey

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,935

Funder: Engineering and Physical Sciences Research Council