TY - JOUR
T1 - A theoretical measurement of the quantum transport through an optical molecular switch
AU - Kondo, Masakazu
AU - Tada, Tomofumi
AU - Yoshizawa, Kazunari
N1 - Funding Information:
K.Y. acknowledges Grants-in-aid for Scientific Research from the Ministry of Culture, Sports, Science and Technology of Japan (MEXT), Japan Society for the Promotion of Science (JSPS), Japan Science and Technology Cooperation (JST), and ‘Nanotechnology Support Project’ of MEXT for their support of this work. M.K. thanks JSPS for a graduate fellowship.
PY - 2005/8/25
Y1 - 2005/8/25
N2 - The quantum transport through a dithienylcyclopentene wire is investigated using a Green function method combined with density functional theory. For both of its closed and open forms, the delocalized HOMOs of the molecule lie near the Fermi level of gold electrodes and the LUMOs are further apart from the Fermi level than the HOMOs. Consequently, the contribution of the HOMO to their electrical transmission is found to be dominant. The transmission through the open form is smaller than that through the closed one is ascribed to the larger energy difference between the HOMO and the Fermi level for the open form than that for the closed one.
AB - The quantum transport through a dithienylcyclopentene wire is investigated using a Green function method combined with density functional theory. For both of its closed and open forms, the delocalized HOMOs of the molecule lie near the Fermi level of gold electrodes and the LUMOs are further apart from the Fermi level than the HOMOs. Consequently, the contribution of the HOMO to their electrical transmission is found to be dominant. The transmission through the open form is smaller than that through the closed one is ascribed to the larger energy difference between the HOMO and the Fermi level for the open form than that for the closed one.
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U2 - 10.1016/j.cplett.2005.05.126
DO - 10.1016/j.cplett.2005.05.126
M3 - Article
AN - SCOPUS:23144450990
SN - 0009-2614
VL - 412
SP - 55
EP - 59
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -