Quantum simulation of molecular interaction and dynamics at surfaces

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	Quantum simulation of molecular interaction and dynamics at surfaces
	Ding, ZJ ; Jiao, Y ; Meng, S
刊名	FRONTIERS OF PHYSICS
	2011
卷号	6 期号:3 页码:294
关键词	WALLED CARBON NANOTUBES DENSITY-FUNCTIONAL THEORY SINGLE-STRANDED-DNA SOLAR-CELLS DISSOCIATIVE ADSORPTION WATER DISSOCIATION OPTICAL-ABSORPTION AQUEOUS-SOLUTION CU(110) SURFACE METAL-SURFACES
ISSN号	2095-0462
通讯作者	Ding, ZJ (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	The interaction between molecules and solid surfaces plays important roles in various applications, including catalysis, sensors, nanoelectronics, and solar cells. Surprisingly, a full understanding of molecule-surface interaction at the quantum mechanical level has not been achieved even for very simple molecules, such as water. In this mini-review, we report recent progresses and current status of studies on interaction between representative molecules and surfaces. Taking water/metal, DNA bases/carbon nanotube, and organic dye molecule/oxide as examples, we focus on the understanding on the microstructure, electronic property, and electron-ion dynamics involved in these systems obtained from first-principles quantum mechanical calculations. We find that a quantum mechanical description of molecule-surface interaction is essential for understanding interface phenomenon at the microscopic level, such as wetting. New theoretical developments, including van der Waals density functional and quantum nuclei treatment, improve further our understanding of surface interactions.
收录类别	SCI
资助信息	National Natural Science Foundation of China [11074287]; CAS
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/51727]
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	Ding, ZJ,Jiao, Y,Meng, S. Quantum simulation of molecular interaction and dynamics at surfaces[J]. FRONTIERS OF PHYSICS,2011,6(3):294.
APA	Ding, ZJ,Jiao, Y,&Meng, S.(2011).Quantum simulation of molecular interaction and dynamics at surfaces.FRONTIERS OF PHYSICS,6(3),294.
MLA	Ding, ZJ,et al."Quantum simulation of molecular interaction and dynamics at surfaces".FRONTIERS OF PHYSICS 6.3(2011):294.