期刊
PHYSICAL REVIEW B
卷 83, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.155417
关键词
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资金
- Basque Departamento de Educacion, UPV/EHU [IT-366-07]
- Spanish Ministerio de Ciencia e Innovacion [FIS2010-19609-C02-00]
- Basque Departamento de Industria
- Diputacion Foral de Guipuzcoa
The role of the tip in inelastic electron tunneling spectroscopy (IETS) performed with scanning tunneling microscopes (STM) is theoretically addressed via first-principles simulations of vibrational spectra of single carbon monoxide (CO) molecules adsorbed on Cu(111). We show how chemically functionalized STM tips modify the IETS intensity corresponding to adsorbate modes on the sample side. The underlying propensity rules are explained using symmetry considerations for both the vibrational modes and the molecular orbitals of the tip and sample. This suggests that single-molecule IETS can be optimized by selecting the appropriate tip orbital symmetry.
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