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Inorganic electrides are a novel kind of ionic compounds in which the anions are electrons confined in a complex array of cavities or channels and the cations are nanoscale arrays of alkali metal ions that provide charge balance. In electrides the donated electron behaves like a low-density correlated electron gas, whereby the dimensionality of the electron gas and its electronic and magnetic properties are determined by the topology of the cavities in the host matrix. Unlike traditional electrides, in which alkali cations are encapsulated within an organic cage, inorganic electrides are thermally stable. The current inorganic electrides based on alkali metal loaded zeolites can be designed as useful reduced-dimensionality materials. Inorganic electrides are powerful reducing agents, and they are able to reduce small aromatic molecules to the radical anions within the channels of the zeolite. 相似文献
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The chemical adsorption of H atoms on an (8,0) zigzag boron nitride nanotube is studied using the density functional theory with the supercell method. One to four H atoms per 32 B and 32 N are considered. The results show that H atoms prefer to adsorb on the top sites of adjacent B and N atoms to form an armchair chain along the tube axis. An even-odd oscillation behavior of the adsorption energy of H atoms on the tube is found, and the average adsorption energy of even H atoms is obviously bigger than that of odd H atoms. The results can be understood with the frontier orbital theory. Based on this adsorption behavior, several high-symmetric structures of H adsorbed boron nitride nanotubes with 50% and 100% coverages are studied. The pairs of lines' pattern with 50% coverage has the biggest average adsorption energy per H(2) among the chosen configurations, corresponding to approximately 4 wt % hydrogen storage. 相似文献
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Yuan LF Yang J Wang H Zeng C Li Q Wang B Hou JG Zhu Q Chen DM 《Journal of the American Chemical Society》2003,125(1):169-172
Orientationally ordered structures of two-dimensional (2D) C(60) at low temperature have been investigated theoretically and experimentally. Using total energy optimization with a phenomenological potential, we find the ground state is a close packed hexagonal lattice in which all the molecules have the same orientation. Several local minima of the potential energy surface are found to be associated with other 1 x 1 lattices as well as 2 x 2 lattices. The energies of the orientational domain boundaries of the 1x1 lattices are also computed, and two kinds of which yield negative values. A majority of these theoretical findings are confirmed by our low-temperature scanning tunneling microscopy study of a 2D C(60) array supported on a self-assembled monolayer. 相似文献
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