Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

Benoit, David M; Madebene, Bruno; Ulusoy, Inga; Mancera, Luis; Scribano, Yohann; Chulkov, Sergey

Abstract

We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters. © 2011 Benoit et al.

Citation

Benoit, D. M., Madebene, B., Ulusoy, I., Mancera, L., Scribano, Y., & Chulkov, S. (2011). Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein journal of nanotechnology, 2(1), 427-447. https://doi.org/10.3762/bjnano.2.48

• Journal Article Type: Article
• Acceptance Date: Apr 14, 2011
• Online Publication Date: Aug 10, 2011
• Publication Date: Aug 10, 2011
• Journal: BEILSTEIN JOURNAL OF NANOTECHNOLOGY
• Electronic ISSN: 2190-4286
• Publisher: Beilstein-Institut
• Peer Reviewed: Peer Reviewed
• Volume: 2
• Issue: 1
• Pages: 427-447
• DOI: https://doi.org/10.3762/bjnano.2.48
• Keywords: Electrical and Electronic Engineering; General Physics and Astronomy; General Materials Science
• Public URL: https://hull-repository.worktribe.com/output/424096
• Publisher URL: https://www.beilstein-journals.org/bjnano/articles/2/48