Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: Geometric and electronic structures

Hiroshi Mizuseki; Kenji Niimura; Chiranjib Majumder; Yoshiyuki Kawazoe

doi:10.1016/S0927-0256(02)00440-8

Theoretical study of the alkyl derivative C₃₇H₅₀N₄O₄ molecule for use as a stable molecular rectifier: Geometric and electronic structures

Hiroshi Mizuseki, Kenji Niimura, Chiranjib Majumder, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Conference article › peer-review

18 Citations (Scopus)

Abstract

The realization of a molecular device with a unimolecular rectifying function is one of the most important requirements in nanotechnology. In the present study, the geometric and electronic structure of the alkyl derivative molecule C₃₇H₅₀N₄O₄ has been investigated theoretically using ab initio quantum mechanical calculations. This molecule has a donor-spacer-acceptor structure, and is a leading candidate for the creation of a molecular rectifying device. The results suggest that in donor-acceptor molecular complexes such as this, while the lowest unoccupied orbital is concentrated around the acceptor sub-unit, the highest occupied molecular orbital is localized on the donor sub-unit. The approximate potential differences for an optimized PNX molecule have been estimated to be 2.683 eV at the B3LYP/6-311g++(d,p) level of theory.

Original language	English
Pages (from-to)	161-165
Number of pages	5
Journal	Computational Materials Science
Volume	27
Issue number	1-2
DOIs	https://doi.org/10.1016/S0927-0256(02)00440-8
Publication status	Published - 2003 Mar
Event	E-MRS 2002, Symposium A - Strasbourg, France Duration: 2002 Jun 18 → 2002 Jun 21

Keywords

Donor-spacer-acceptor structure
Molecular device
Molecular electronics
Nanotechnology
Simulation

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

Access to Document

10.1016/S0927-0256(02)00440-8

Cite this

Theoretical study of the alkyl derivative C₃₇H₅₀N₄O₄ molecule for use as a stable molecular rectifier : Geometric and electronic structures. / Mizuseki, Hiroshi; Niimura, Kenji; Majumder, Chiranjib; Kawazoe, Yoshiyuki.

In: Computational Materials Science, Vol. 27, No. 1-2, 03.2003, p. 161-165.

Research output: Contribution to journal › Conference article › peer-review

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keywords = "Donor-spacer-acceptor structure, Molecular device, Molecular electronics, Nanotechnology, Simulation",

author = "Hiroshi Mizuseki and Kenji Niimura and Chiranjib Majumder and Yoshiyuki Kawazoe",

note = "Funding Information: The authors would like to express their sincere thanks to the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University, for their continuous support of the HITAC SR8000-G1/64 supercomputing facilities. This study was performed through Special Coordination Funds for Promoting Science and Technology from the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government.; E-MRS 2002, Symposium A ; Conference date: 18-06-2002 Through 21-06-2002",

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AU - Majumder, Chiranjib

AU - Kawazoe, Yoshiyuki

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AB - The realization of a molecular device with a unimolecular rectifying function is one of the most important requirements in nanotechnology. In the present study, the geometric and electronic structure of the alkyl derivative molecule C37H50N4O4 has been investigated theoretically using ab initio quantum mechanical calculations. This molecule has a donor-spacer-acceptor structure, and is a leading candidate for the creation of a molecular rectifying device. The results suggest that in donor-acceptor molecular complexes such as this, while the lowest unoccupied orbital is concentrated around the acceptor sub-unit, the highest occupied molecular orbital is localized on the donor sub-unit. The approximate potential differences for an optimized PNX molecule have been estimated to be 2.683 eV at the B3LYP/6-311g++(d,p) level of theory.

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