Three-dimensional phase-field crystal modeling of fcc and bcc dendritic crystal growth

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	Three-dimensional phase-field crystal modeling of fcc and bcc dendritic crystal growth
	Tang, S ; Backofen, R ; Wang, JC ; Zhou, YH ; Voigt, A ; Yu, YM
刊名	JOURNAL OF CRYSTAL GROWTH
	2011
卷号	334 期号:1 页码:146
关键词	SOLIDIFICATION
ISSN号	0022-0248
通讯作者	Yu, YM (reprint author), Chinese Acad Sci, Inst Phys, POB 603, Beijing 100190, Peoples R China.
中文摘要	We investigate surface-enhanced Raman scattering(SERS) spectra of pyridine-A(n) (n = 2-8) complexes by density functional theory (DFT) and time-dependent DFT (TDDFT) methods. In simulated normal Raman scattering (NRS) spectra, profiles of pyridine-Ag-n (n = 2-8) complexes are analogical with that of isolated pyridine. Nevertheless, calculated pre-SERS spectra are strongly dependent on electronic transition states of new complexes. Wavelengths at 335 nm, 394.8 nm, 316.9 nm and 342.6 nm, which are nearly resonant with pure charge transfer excitation states, are adopted as incident light when simulating pre-SERS spectra for pyridine-Ag-n (n = 2-8) complexes, respectively. We obtain enhancement factors from 103 to 105 in pre-SERS spectra compared with corresponding NRS spectra. The obvious increase in Raman intensities mainly result from charge transfer resonance Raman enhancement. A charge difference densities (CDDs) methodology is adopted in describing chemical enhancement mechanism. This methodology aims at visualizing charge transfer from Ag-n (n = 2-8) clusters to pyridine on resonant electronic transition, which is one of the most direct evidences for chemical enhancement mechanism. (C) 2011 Elsevier B.V. All rights reserved.
收录类别	SCI
资助信息	Nature Science Foundation of China [10974228, 51071128]; State Key Laboratory of Solidification Processing in NWPU [SKLSP201001]; Program for New Century Excellent Talents in University; Doctorate Foundation of Northwestern Polytechnical University [CX201106]; DFG [Vo 899/7]
语种	英语
公开日期	2013-09-23
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/45872]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Tang, S,Backofen, R,Wang, JC,et al. Three-dimensional phase-field crystal modeling of fcc and bcc dendritic crystal growth[J]. JOURNAL OF CRYSTAL GROWTH,2011,334(1):146.
APA	Tang, S,Backofen, R,Wang, JC,Zhou, YH,Voigt, A,&Yu, YM.(2011).Three-dimensional phase-field crystal modeling of fcc and bcc dendritic crystal growth.JOURNAL OF CRYSTAL GROWTH,334(1),146.
MLA	Tang, S,et al."Three-dimensional phase-field crystal modeling of fcc and bcc dendritic crystal growth".JOURNAL OF CRYSTAL GROWTH 334.1(2011):146.