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Orbital analysis of TTF molecules adsorbed on the Au surface
H. Fueno,M. Hayashi,K. Nin,Y. Misaki,K. Tanaka 한국물리학회 2006 Current Applied Physics Vol.6 No.5
The ab initio molecular orbital analysis of tetrathiafulvalene (TTF) and TTF thiolate derivative adsorbed on the Au(11) surfacewas performed by means of the natural bond orbital (NBO) scheme to comprehend the interaction in AuS bonds. The sulfur atomsof thiolate group have the direct connections with the Au surface, whereas those of TTF ring have the planar connections. In addi-tion, not the 5d atomic orbitals of Au but 6s orbitals principally contribute to the interaction.
Synthesis and properties of higher homologs of extended TTP donors
Y. Misaki,A. Kubo,W. Matsuda,H. Fueno,K. Tanaka 한국물리학회 2006 Current Applied Physics Vol.6 No.5
A series of multi-fused extended tetrathiafulvalene (TTF), in which thiophene ring is inserted between two 1,3-dithiole rings inTTF (ThTTF-n,n = 35,7), have been synthesized. In the electronic spectra, no signicant red shift bas been observed as the num-ber of fused extended TTFs increases. Cyclic voltammograms of the ThTTF-n are composed ofn . 2 pairs of two-electron transferwaves and two pair of one-electron-transfer ones, while four pairs of single-electron-transfer waves have been observed for ThTTF-2. Molecular orbital calculation suggests the highest occupied molecular orbitals (HOMOs) of ThTTF-n spread over the molecule,while the lowest unoccupied molecular orbitals (LUMOs) are localized on the central thiophene moieties.