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Tip-induced bond weakening, tilting, and hopping of a single co molecule on Cu(100)

Light(Advanced Manufacturing) 2022年第4期3卷 103-112页

作者： Xiaoru Dong Ben Yang Rui Zhu Ruipu Wang Yang Zhang Yao Zhang Zhenchao Dong Hefei National Research Center for Physical Sciences at the Microscale and Synergetic Innovation Centre of Quantum information and Quantum Physics University of Science and Technology of ChinaHefeiChina

The interaction between a probing tip and an adsorbed molecule can significantly impact the molecular chemical structure and even induce its motion on the surface.In this study,the tip-induced bond weakening,tilting,and hopping processes of a single molecule were investigated by sub-nanometre resolved tip-enhanced Raman spectroscopy(TERS).We used single carbon monoxide(co)molecules adsorbed on the Cu(100)surface as a model system for the investigation.The vibrational frequency of the C−O stretching mode is always redshifted as the tip approaches,revealing the weakening of the C−O bond owing to tip−molecule interactions.Further analyses of both the vibrational Stark effect and TERS imaging patterns suggest a delicate tilting phenomenon of the adsorbed co molecule on Cu(100),which eventually leads to lateral hopping of the molecule.While a tilting orientation is found toward the hollow site along the[110]direction of the Cu(100)surface,the hopping event is more likely to proceed via the bridge site to the nearest Cu neighbour along the[100]or[010]direction.Our results provide deep insights into the microscopic mechanisms of tip−molecule interactions and tip-induced molecular motions on surfaces at the single-bond level.

关键词： Scanning tunneling microscope TERS co molecule Vibration Pauli repulsion Stark effect Tip−molecule interaction

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Static and dynamic evolution of co adsorption onγ-U(100)surface with different levels of Mo doping using DFT and AIMD calculations

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Nuclear Science and Techniques 2023年第9期34卷 142-154页

作者： Jun-Wei Li Wei-Min Jia Chong Liu Sha-Sha Lv Jin-Tao Wang Zheng-Cao Li Key Lab of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Xi’an Research Institute of High-Technology Xi’an 710025China Key Laboratory of Beam Technology(MOE) College of Nuclear Science and TechnologyBeijing Normal UniversityBeijing 100875China

Alloys of uranium and molybdenum are considered as the future of nuclear fuel and defense materials.However,surface corrosion is a fundamental problem in practical applications and storage.In this study,the static and dynamic evolution of carbon monoxide(co)adsorption and dissociation onγ-U(100)surface with different Mo doping levels was investigated based on density functional theory and ab initio molecular dynamics.During the static calculation phase,parameters,such as adsorption energy,configuration,and Bader charge,were evaluated at all adsorption sites.Furthermore,the time-dependent behavior of co molecule adsorption were investigated at the most favorable sites.The minimum energy paths for co molecu-lar dissociation and atom migration were investigated using the transition state search method.The results demonstrated that the co on the uranium surface mainly manifests as chemical adsorption before dissociation of the co molecule.The co molecule exhibited a tendency to rotate and tilt upright adsorption.However,it is difficult for co adsorption on the surface in one of the configurations with co molecule in vertical direction but oxygen(O)is closer to the surface.Bader charge illustrates that the charge transfers from slab atoms to the 2π*antibonding orbital of co molecule and particularly occurs in carbon(C)atoms.The time is less than 100 fs for the adsorptions that forms embryos with tilt upright in dynamics evolution.The density of states elucidates that the overlapping hybridization of C and O 2p orbitals is mainly formed via the d orbitals of uranium and molybdenum(Mo)atoms in the dissociation and re-adsorption of co molecule.In conclusion,Mo doping of the surface can decelerate the adsorption and dissociation of co molecules.A Mo-doped surface,created through ion injection,enhanced the resistance to uranium-induced surface corrosion.

关键词： Adsorption and dissociation Uranium co molecule Density functional theory Ab initio molecular dynamics

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Perturbation study via rotational-resolved in the triplet band d^3△- a^3П（2, 1） of spectrum co

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Chinese Physics B 2005年第10期14卷 1954-1959页

作者：许春燕杨晓华郭迎春吴玲李伟陈扬骎 Key Laboratory of Optical and Magnetic Resonance Spectroscopy and Department of Physics East China Normal University Shanghai 200062 China State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics Wuhan Institute of Physics and Mathematics Chinese Academy of Sciences Wuhan 430071 China

The triplet band d^3△- a^3П （2, 1） of the co molecule in the near infrared region of 12350-12850cm^-1 has been observed and analysed by taking into account the perturbation interaction between the d^3△ （v=2） and a^3П （v= 9） states. The most perturbed lines and most precise perturbation parameters, α2 and β2, and electronic perturbation constants, ξe and ηe, for the d^3△ （v= 2） and a^3П （v=9） states have been obtained.

关键词： co molecule triplet band perturbation

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