TY - JOUR
T1 - Electronic structures of gold nanowires
AU - Hasegawa, Akira
AU - Yoshizawa, Kazunari
AU - Hirao, Kazuyuki
N1 - Funding Information:
We thank Professor David Tomanek of the Department of Physics and Astronomy, Michigan State University, for helpful discussion on the modeling. K.Y. acknowledges a Grant-in-Aid Scientific Research on the Priority Area “Molecular Physical Chemistry” from the Ministry of Education, Culture, Sports, Science and Technology of Japan and the Iwatani Foundation's Research Grant for their support of this work.
PY - 2001/9/21
Y1 - 2001/9/21
N2 - The electronic properties of the 7-1 structure of a gold nanowire, which is the simplest structure among possible helical multi-shell nanowires, are examined. Density of states (DOS) and crystal orbital overlap population (COOP) analyzes at the extended Hückel level of theory show that the contribution of the inner gold-atom row to the electric conduction and structural strength is small. The outer tube is responsible for both the structural stability and the electric conduction. The gold atoms of the nanowire are charged when the nanowire has an inner row. There is a wavy negative charge distribution in the outer tube when the outer tube has a helical structure.
AB - The electronic properties of the 7-1 structure of a gold nanowire, which is the simplest structure among possible helical multi-shell nanowires, are examined. Density of states (DOS) and crystal orbital overlap population (COOP) analyzes at the extended Hückel level of theory show that the contribution of the inner gold-atom row to the electric conduction and structural strength is small. The outer tube is responsible for both the structural stability and the electric conduction. The gold atoms of the nanowire are charged when the nanowire has an inner row. There is a wavy negative charge distribution in the outer tube when the outer tube has a helical structure.
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U2 - 10.1016/S0009-2614(01)00900-9
DO - 10.1016/S0009-2614(01)00900-9
M3 - Article
AN - SCOPUS:0041874643
VL - 345
SP - 367
EP - 371
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -