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alkali metal atom adsorption on-top of the F_s^0 defective center of MgO(001) surface

Journal of Shanghai University(English Edition) 2011年第3期15卷 223-228页

作者：张旭徐闰王林军洪峰 School of Materials Science and Engineering Shanghai University Department of Physics College of Sciences Shanghai University

A plane wave density functional theory method was used to investigate the adsorption properties of isolated alkali metal atoms, including Li, Na, K, Rb and Cs on-top of the F 0 s defective center of MgO（001） surface. Among all the alkali metals, the lithium atom binds most strongly with the highest adsorption energy of 0.67 eV and the shortest distance of about 0.257 nm between metal and the surface, the binding energy for the sodium atom comes second, and just half of this value for the other alkali metal atoms. The relatively strong interaction of Li with the F 0 s center can be explained by a more covalent bonding involved, evidenced by results of both the projected density of states and the projected charge density. The bonding mechanism is discussed in detail.

关键词： alkali metal atom oxygen vacancy adsorption MgO density functional theory (DFT)

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DFT Study of alkali metal atom Adsorption on Defect-Free MgO（001）Surface

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Chinese Journal of Chemical Physics 2010年第5期23卷 538-542,621页

作者：徐闰贡伟明张旭王林军洪峰上海大学材料科学与工程学院上海200072 上海大学物理系上海200444

The adsorption of isolated alkali metal atoms （Li, Na, K, Rb, and Cs） on defect-free sur- face of MgO（001） has been systemically investigated with density functional theory using a pseudopotential plane-wave approach. The adsorption energy calculated is about -0.72 eV for the lithium on top of the surface O site and about one third of this value for the other alkali metals. The relatively strong interaction of Li with the surface O can be explained by a more covalent bonding involved, evidenced by results of both the projected density of states and the charge density difference. The bonding mechanism is discussed in detail for all alkali metals.

关键词： alkali metal atom Adsorption Density functional theory

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Investigation on Structures and Nonlinear Optical Properties of Lithium-atom Surface-Doping Super-short Carbon Nanotube

Investigation on Structures and Nonlinear Optical Properties...

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中国化学会第29届学术年会

作者： Shao-Chen Li Guang-Tao Yu Wei Chen Xu-Ri Huang The State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin University

Under density functional theory method,the structures and nonlinear optical(NLO)properties of Lin@cyclophenacene(n=1)species were investigated,where one to three Li atoms are doped over the super-short carbon *** doped systems can exhibit the considerable adsorption energies(20.05.4 kcal/mol).Besides,when doping one to two alkali Li atoms,the first hyperpolarizability of the super-short carbon nanotube can be effectively improved,where theβ0 value can be significantly increased in the range of 3.42×103.29×103 au,owing to the occurrence of charge ***,as increasing the number of the doped Li atoms to three,theβ0 value can be further enhanced sharply,even to as large as 2.59×106 au,which can be attributed to the formation of excess ***,the distance between the doped Li atoms can also have an important *** work can provide some valuable insights for designing the new high-performance carbon-based NLO materials.

关键词： alkali metal atom Super-short carbon nanotube The first hyperpolarizabilities Charge transfer Excess electron

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