2024-03-28T14:11:42Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/442212021-10-27T07:22:37Zcom_10261_115com_10261_3com_10261_10252col_10261_368col_10261_10253
Alducin Ochoa, Maite
Sánchez-Portal, Daniel
Arnau, Andrés
Lorente, Nicolás
2012-01-13T09:21:02Z
2012-01-13T09:21:02Z
2010
Physical Review Letters 104(13): 136101 (2010)
0031-9007
http://hdl.handle.net/10261/44221
10.1103/PhysRevLett.104.136101
1079-7114
http://dx.doi.org/10.13039/501100004837
Density functional theory simulations of the vibrational inelastic electron tunneling spectroscopy (IETS) of O2 on Ag(110) permits us to solve its unexplained IETS data [ Hahn et al. Phys. Rev. Lett. 85 1914 (2000)]. When semilocal density functional theory is corrected by including static intra-atomic correlations, the IETS simulations are in excellent agreement with the experiment. The unforeseen consequence of our calculations is that when adsorbed along the [001] direction, molecular O2 on Ag(110) is a mixed-valent system. This analysis of IETS unambiguously reveals the paramagnetic nature of O2 on Ag(110).
eng
openAccess
Mixed-valency signature in vibrational inelastic electron tunneling spectroscopy
artículo