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Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)
Meng, Qingyong1,2; Meyer, Hans-Dieter3
刊名JOURNAL OF CHEMICAL PHYSICS
2017-05-14
DOI10.1063/1.4982962
146
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]RAYLEIGH PHONON-DISPERSION ; QUANTUM DYNAMICS ; PROPAGATING WAVEPACKETS ; DISSOCIATIVE STICKING ; NONRIGID SURFACES ; OSCILLATOR MODELS ; ALGORITHM ; CU(100)
英文摘要To study the scattering of CO off a movable Cu(100) surface, extensive multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) calculations are performed based on the SAP [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] potential energy surface in conjunction with a recently developed expansion model [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)] for including lattice motion. The surface vibration potential is constructed by a sum of Morse potentials where the parameters are determined by simulating the vibrational energies of a clean Cu(100) surface. Having constructed the total Hamiltonian, extensive dynamical calculations in both time-independent and time-dependent schemes are performed. Two-layer MCTDH (i.e., normal MCTDH) block-improved-relaxations (time-independent scheme) show that increasing the number of included surface vibrational dimensions lets the vibrational energies of CO/Cu(100) decrease for the frustrated translation (T mode), which is of low energy but increase those of the frustrated rotation (R mode) and the CO-Cu stretch (S mode), whose vibrational energies are larger than the energies of the in-plane surface vibrations (similar to 79 cm(-1)). This energy-shifting behavior was predicted and discussed by a simple model in our previous publication [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)]. By the flux analysis of the MCTDH/ML-MCTDH propagated wave packets, we calculated the sticking probabilities for the X + 0D, X + 1D, X + 3D, X + 5D, and X + 15D systems, where "X" stands for the used dimensionality of the CO/rigid-surface system and the second entry denotes the number of surface degrees of freedom included. From these sticking probabilities, the X + 5D/15D calculations predict a slower decrease of sticking with increasing energy as compared to the sticking of the X + 0D/1D/3D calculations. This is because the translational energy of CO is more easily transferred to surface vibrations, when the vibrational dimensionality of the surface is enlarged. Published by AIP Publishing.
语种英语
WOS记录号WOS:000401368900018
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152277
专题中国科学院大连化学物理研究所
作者单位1.Northwestern Polytech Univ, Dept Appl Chem, Youyi West Rd 127, Xian 710072, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Zhongshan Rd 457, Dalian 116023, Peoples R China
3.Heidelberg Univ, Theoret Chem, Phys Chem Inst, Neuenheimer Feld 229, D-69120 Heidelberg, Germany
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Meng, Qingyong,Meyer, Hans-Dieter. Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146.
APA Meng, Qingyong,&Meyer, Hans-Dieter.(2017).Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100).JOURNAL OF CHEMICAL PHYSICS,146.
MLA Meng, Qingyong,et al."Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)".JOURNAL OF CHEMICAL PHYSICS 146(2017).
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