| AVS 59th Annual International Symposium and Exhibition | |
| Applied Surface Science | Tuesday Sessions |
| Session AS+BI-TuA |
| Session: | Surface Analysis of Materials Using Vibrational Techniques (2:00-3:20 pm)/ Multi-Technique Analysis (4:00-6:00 pm) |
| Presenter: | M. Aminpour, University of Central Florida |
| Authors: | M. Aminpour, University of Central Florida M. Alcántara Ortigoza, University of Central Florida T.S. Rahman, University of Central Florida |
| Correspondent: | Click to Email |
Recent experiments have successfully synthetized MoSX nanostructures in a controlled manner by evaporating Mo adatoms on the copper sulfide monolayer that forms on Cu(111) upon sulfur preloading[1,2]. Based on STM observations and total-energy calculations based on density functional theory, including ab intio van-der-Waals interactions, several structures for MoSX/Cu(111) have been proposed. In this study, we investigate the plausibility of those structures and provide elements for further experimental substantiation or refutation. Namely, we perform density-functional-theory calculations (also including ab intio van-der-Waals interactions) of the total energy and the vibrational spectrum of the proposed structure to (1) attest their dynamical stability; (2) compare their thermodynamic stability as obtained from the total free energy; and (3) provide the vibrational frequencies that uniquely fingerprint the proposed structures.
[1] Kim et al., Langmuir 27, 11650 (2011)
[2] Le et al., PRB 85, 075429 (2012)
This work was supported in part by DOE grant DE-FG02-07ER15842