中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)
作者: Meng, Qingyong1, 2;  Meyer, Hans-Dieter3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2017-05-14
DOI: 10.1063/1.4982962
卷: 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
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.
关键词[WOS]: RAYLEIGH PHONON-DISPERSION ;  QUANTUM DYNAMICS ;  PROPAGATING WAVEPACKETS ;  DISSOCIATIVE STICKING ;  NONRIGID SURFACES ;  OSCILLATOR MODELS ;  ALGORITHM ;  CU(100)
语种: 英语
WOS记录号: WOS:000401368900018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152277
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Meng, Qingyong]'s Articles
 [Meyer, Hans-Dieter]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Meng, Qingyong]‘s Articles
 [Meyer, Hans-Dieter]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace