A nitrogen vacancy in zinc-blende structure gallium nitride (c-GaN) is investigated by the plane-wave pseudopotential (PWPP) and tight binding-linear combination of muffin tin orbitals (TB-LMTO) methods using 32- and 64- atom supercells. The relaxation of the nearest Ga atom to the vacancy...
For the neutral nitrogen-vacancy center the spin density nearly accumulates at one carbon atom near the nitrogen-vacancy only. Analysis of bonds and tetrahedral angles show that the present nitrogen-vacancy centers deviate appreciably from the ordinary structure of unaltered diamond nanocrystals. 展开 ...
Note that the vacancy is at the upper-left side of the nitrogen atom. Density functional theory at the generalized gradient approximation of Perdew, Burke and Ernzerhof (PBE) is used to simulate the electronic structure of the various NV center structures. Unrestricted PBE theory is used to ...
The hierarchical structure of organic mixed ionic–electronic conductors and its evolution in water Electrochemical properties of organic mixed ionic–electronic conductors depend on their microstructure in operational ionic environments. The microstructure of a model organic mixed ionic–electronic conductor ...
We report the existence of a novel C48N12 molecular structure to the recently reported thin-film formation of nano-onions of carbon and nitrogen with simil... MR Manaa,DW Sprehn,HA Ichord - 《Journal of the American Chemical Society》 被引量: 113发表: 2002年 Cross-Linked Nano-onions of...
The structure, electronic state and stability of nitrogen-doped aluminum clusters 2004, Journal of Molecular Structure: THEOCHEM more Zhen-Yi Jiang, Wen-Jin Ma, Hai-Shun Wu, Zhi-Hao Jin The structure, electronic state and stability of nitrogen-doped aluminum clusters Journal of Molecular Structure...
The electronic structure description of CuZ provides a strategy to overcome the reaction barrier of N2O reduction at this CuI/CuIV edge by simultaneous two-electron transfer to N2O in a bridged binding mode. One electron can be donated directly from CuIV and the other from CuII through the Cu...
Inter-site interaction in densely populated single-atom catalysts has been demonstrated to have a crucial role in regulating the electronic structure of metal atoms, and consequently their catalytic performances. We herein report a general and facile str
In the present work, a 1×2×1 supercell containing two monoclinic unit cells (namely, 16 Ga and 24 O atoms) is modeled, in which one Oxygen atom has to be substituted by a nitrogen atom (see Fig. 1). This corresponds to a doping concentration of 4.17%. The Vienna Ab initio Simulat...
The spin system has an electron spin S = 3/2 and a nuclear spin I = 1. Due to the good shielding of the nitrogen atom from its envir... Harneit,W. 被引量: 7发表: 2000年 N@C[sub 60] for quantum computing. Nitrogen in C[sub 60] (N@C[sub 60]) has properties which could ...