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	1. A Frist-principles Study of the Charge-transfer Parameters in Dithiophene-tetrathiafulvalene(DT-TTF) crystal
	Zhang Weiwei,Liang Wanzhen,Zhao Yi
	Chemistry 12 May 2010
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	Abstract:The parameters controlling charge-transfer, reorganization energy and electronic coulping, in the Dithiophene-tetrathiafulvalene (DT-TTF) crystal have been inverstigated on the basis of a density functional theory (DFT). The results reveal that only several high-frequency intramolecular vibrational modes dominate the reorganization energy from the mode-specific analysis. The electronic couplings obtained from the reduced two-states model (TM) are differences obviously for different types of the dimers. Meanwhile, the electronic couplings of isolated DT-TTF dimers are affected by the surrounding molecules in crystal. Furthermore, the nulcear-coordinate dependence of electronic coupling prefers to perform an exponential or Gaussian property for most intermolecular modes rather than a linear one .
	TO cite this article:Zhang Weiwei,Liang Wanzhen,Zhao Yi. A Frist-principles Study of the Charge-transfer Parameters in Dithiophene-tetrathiafulvalene(DT-TTF) crystal[OL].[12 May 2010] http://en.paper.edu.cn/en_releasepaper/content/4371919


	2. Size Effects for the Adsorption of Alkali Metal Atoms on the Si(001) Surface
	Cai Yaping,Li Yi,Zhang Yongfan
	Chemistry 06 July 2009
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	Abstract:The adsorptions of a series of alkali metal (AM) atoms, Li, Na, K, Rb and Cs on a Si(001)-2x2 surface at 0.25 monolayer coverage have been investigated systematically by means of density functional theory calculations. The effects of the size of AM atoms on the Si(001) surface are focused in the present work by examining the most stable adsorption site, diffusion path, band structure, charge transfer, and the change of work function for different adsorbates. Our results suggest that, when the interactions among AM atoms are neglectable, these AM atoms can be divided into three classes. For Li and Na atoms, they show unique site preferences, and correspond to the strongest and weakest AM-Si interactions, respectively. In particular, the band structure calculation indicates that the nature of Li-Si interaction differs significantly from others. For the adsorptions of other AM atoms with larger size (namely, K, Rb and Cs), the similarities in the atomic and electronic structures are observed, implying that the atom size has little influence on the adsorption behavior for these large AM atoms on the Si(001) surface.
	TO cite this article:Cai Yaping,Li Yi,Zhang Yongfan. Size Effects for the Adsorption of Alkali Metal Atoms on the Si(001) Surface[OL].[ 6 July 2009] http://en.paper.edu.cn/en_releasepaper/content/33661


	3. Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I) - Relativistic DFT Investigations
	Jia Li,Yi-Xiang Qiu,Shu-Guang Wang
	Chemistry 04 January 2009
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	Abstract:Relativistic density functional theory (DFT) calculations of the geometries and Au–P bonding of W@Au12PX3 (X = H, F, Cl, Br, I) have been carried out. There are some regular changes in geometry and binding of these two kinds of complexes with the variation of the phosphanes PX3. The energy decomposition analysis confirms that the PX3 ligands are σ donors. The donor tendency (ΔEσ/ΔEπ) decreases for different X with increasing electro negativity.
	TO cite this article:Jia Li,Yi-Xiang Qiu,Shu-Guang Wang. Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I) - Relativistic DFT Investigations[OL].[ 4 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27242


	4. Electron Attachment to the DNA Bases Adenine and Guanine and Dehydrogenation of Their Anionic Derivatives: A Density Functional Study
	Xie Hujun ,Cao Zexing
	Chemistry 19 October 2006
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	Abstract:Density functional calculations have been used to explore electron attachment to the purines adenine and guanine and their hydrogen atom loss. Calculations show that the dehydrogenation at the N9 site in the adenine and guanine transient anions is the lowest-cost channel of hydrogen loss, and the N9-H bond scission has Gibbs free energies of dissociation 兇G刟 of 8.8 kcal mol-1 for the anionic adenine and 13.9 kcal mol-1 for the anionic guanine. The relatively high feasibility of low-energy electron-induced N9-H bond cleavage in the purine nucleobases arises from high electron affinities of their H-deleted counterparts. Unlike adenine, other N-H bond dissociations are competitive with the N9-H bond fission in the anionic guanine. The replacement of hydrogen in the ring of purine has a significant effect on the N9-H bond fragmentation.
	TO cite this article:Xie Hujun ,Cao Zexing. Electron Attachment to the DNA Bases Adenine and Guanine and Dehydrogenation of Their Anionic Derivatives: A Density Functional Study[OL].[19 October 2006] http://en.paper.edu.cn/en_releasepaper/content/8824

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