Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7844465 | Progress in Surface Science | 2017 | 37 Pages |
Abstract
Quantum behaviors of protons in terms of tunneling and zero-point motion have significant effects on the macroscopic properties, structure, and dynamics of water even at room temperature or higher. In spite of tremendous theoretical and experimental efforts, accurate and quantitative description of the nuclear quantum effects (NQEs) is still challenging. The main difficulty lies in that the NQEs are extremely susceptible to the structural inhomogeneity and local environments, especially when interfacial systems are concerned. In this review article, we will highlight the recent advances of scanning tunneling microscopy and spectroscopy (STM/S), which allows the access to the quantum degree of freedom of protons both in real and energy space. In addition, we will also introduce recent development of ab initio path-integral molecular dynamics (PIMD) simulations at surfaces/interfaces, in which both the electrons and nuclei are treated as quantum particles in contrast to traditional ab initio molecular dynamics (MD). Then we will discuss how the combination of STM/S and PIMD are used to directly visualize the concerted quantum tunneling of protons within the water clusters and quantify the impact of zero-point motion on the strength of a single hydrogen bond (H bond) at a water/solid interface. Those results may open up the new possibility of exploring the exotic quantum states of light nuclei at surfaces, as well as the quantum coupling between the electrons and nuclei.
Keywords
STSNV centerPDOSSFGVASPSTMEELSProjected density of statesPESNC-AFMH bondSum-frequency generation spectroscopyZPEPIMDnuclear magnetic resonanceDFTvdWNuclear quantum effectsThermodynamic integrationZero-point energyHomohighest occupied molecular orbitalDensity of statesNMRDOSdeuteriumMolecular dynamicsPotential energy surfaceFermi levelHydrogen sulfideMC simulationsMonte-Carlo simulationsElectron energy loss spectroscopyInelastic electron tunneling spectroscopyScanning tunneling spectroscopyInfrared spectroscopyIR spectroscopyHydrogen fluorideLUMONitrogen-vacancy centerWater moleculeScanning tunneling microscopyNoncontact atomic force microscopyDensity functional theoryVan der WaalsX-ray diffractionXRDHydrogen bondIETSLowest Unoccupied Molecular Orbital
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jing Guo, Xin-Zheng Li, Jinbo Peng, En-Ge Wang, Ying Jiang,