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Matsuura Y.,National Institute of Technology, Nara College
Theoretical Chemistry Accounts | Year: 2015

The electronic transport properties of linear homocatenated indium chain were estimated through first-principle calculations. Long chains comprising four or five indium atoms exhibited a large transmission peak at the Fermi level, which enhanced their conductance. This peak was caused by enhanced σ-conjugation in the indium main chain. Due to σ-conjugation, the conductance did not monotonously attenuate under tunneling upon extension of molecular length. Therefore, homocatenation in indium chains is a promising candidate for molecular conduction. © 2015, Springer-Verlag Berlin Heidelberg.

Matsuura Y.,National Institute of Technology, Nara College
Physica E: Low-Dimensional Systems and Nanostructures | Year: 2010

The electronic structures of infinite linear metallic chains have been examined by tight-binding band calculations. We have analyzed the band structures of these linear metallic chains, density of states, and Mulliken overlap populations. The band structure of the linear Rh and Ru chain possesses diffuse d bands that traverse the Fermi level, similar to that of the linear Cr and Co chain. On the other hand, the linear Cu chain possesses some narrow 4s bands in energy levels near the Fermi level. Changing the metal atoms of the central metallic chain can provide various electronic states. © 2009 Elsevier B.V. All rights reserved.

Matsuura Y.,National Institute of Technology, Nara College
Chemical Physics Letters | Year: 2016

The electronic transport properties of silicon clusters were examined via theoretical calculations using the first-principles method. Additionally, p-type doping and n-type doping were analyzed by calculating conductance and current of boron- and phosphorus-doped silicon clusters. The p-type doping and n-type doping provided a new transmission peak at an energy level around the Fermi level to increase conductance. Furthermore, simultaneous boron and phosphorus doping resulted in noticeable rectifying characteristics, with the current drive in forward bias being three times higher than that in the reverse bias. A p-n junction was achieved even on a molecular scale. © 2015 Elsevier B.V. All rights reserved.

Matsuura Y.,National Institute of Technology, Nara College
Journal of Chemical Physics | Year: 2013

I present a theoretical study of the electronic transport properties of nickelocenylferrocene sandwiched between gold electrodes. Compared with the biferrocene system, the nickelocenylferrocene system had high electrical conduction and rectification in the bias range -1 to 1 V. Furthermore, the spin-down states of the nickelocenylferrocene system exhibited perfect spin-filtering properties. From the electronic states of the nickelocenylferrocene, it was found that the rectification was caused by a difference in the bias-dependent behaviors between the Fe 3d and Ni 3d orbitals. © 2013 American Institute of Physics.

Matsuura Y.,National Institute of Technology, Nara College
Journal of Applied Physics | Year: 2014

The electronic transport properties of germanium oligomers catenating into linear chains (linear Ge chains) have been theoretically studied using first principle methods. The conduction mechanism of a Ge chain sandwiched between gold electrodes was analyzed based on the density of states and the eigenstates of the molecule in a two-probe environment. Like that of silicon chains (Si chains), the highest occupied molecular orbital of Ge chains contains the extended σ-conjugation of Ge 4p orbitals at energy levels close to the Fermi level; this is in contrast to the electronic properties of linear carbon chains. Furthermore, the conductance of a Ge chain is expected to decrease exponentially with molecular length L. The decay constant β, which is defined as e-βL, of a Ge chain is similar to that of a Si chain, whereas the conductance of the Ge chains is higher than that of Si chains even though the Ge-Ge bond length is longer than the Si-Si bond length. © 2014 AIP Publishing LLC.

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