First principles transport study of molecular device
This thesis discusses DC and AC transport properties of molecular devices from first principles. For dc bias, based on the non-equilibrium Green’s function (NEGF) technique coupled with the density functional theory (DFT), the dc current density distribution of a molecular device Al-C60-Al is numer...
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| Language: | English |
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The University of Hong Kong (Pokfulam, Hong Kong)
2013
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| Online Access: | http://hdl.handle.net/10722/192810 |