The original paper is in English. Non-English content has been machine-translated and may contain typographical errors or mistranslations. ex. Some numerals are expressed as "XNUMX".
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The original paper is in English. Non-English content has been machine-translated and may contain typographical errors or mistranslations. Copyrights notice
A ideia de utilizar moléculas e estruturas moleculares como dispositivos eletrônicos funcionais promete diminuir substancialmente o tamanho e melhorar o desempenho dos dispositivos eletrônicos. Neste artigo, o formalismo da função de Green sem equilíbrio (NEGF) combinado com a teoria estendida de Huckel (EHT), uma abordagem semiempírica é usada para estudar o fenômeno de transporte de elétrons em sistemas de junção molecular única. A molécula de benzeno diamina é estudada para investigar a ligação do grupo amina aos eletrodos de ouro e o transporte de elétrons através da junção. Os resultados são comparados com os da molécula de benzeno ditiol com grupos terminais tiol. Além disso, é enfatizada a influência da carga e do ângulo de torção nas características de transporte.
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Aruna P. PRIYA, Preferencial C. KALA, John D. THIRUVADIGAL, "Semi Empirical Approach to the Charge Transport Characteristics of Molecular Junctions" in IEICE TRANSACTIONS on Electronics,
vol. E92-C, no. 12, pp. 1460-1463, December 2009, doi: 10.1587/transele.E92.C.1460.
Abstract: The idea of using molecules and molecular structures as functional electronic device, promises to substantially decrease the size and improve the performance of electronic devices. In this paper, nonequilibrium Green's function formalism (NEGF) combined with extended Huckel theory (EHT), a semiempirical approach is used to study the electron transport phenomenon in single molecular junction systems. Benzene diamine molecule is studied to investigate the bonding of amine group to gold electrodes and the electron transport across the junction. The results are compared with that of benzene dithiol molecule with thiol end groups. Furthermore, the influence of charging and torsion angle on the transport characteristics is emphasized.
URL: https://global.ieice.org/en_transactions/electronics/10.1587/transele.E92.C.1460/_p
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@ARTICLE{e92-c_12_1460,
author={Aruna P. PRIYA, Preferencial C. KALA, John D. THIRUVADIGAL, },
journal={IEICE TRANSACTIONS on Electronics},
title={Semi Empirical Approach to the Charge Transport Characteristics of Molecular Junctions},
year={2009},
volume={E92-C},
number={12},
pages={1460-1463},
abstract={The idea of using molecules and molecular structures as functional electronic device, promises to substantially decrease the size and improve the performance of electronic devices. In this paper, nonequilibrium Green's function formalism (NEGF) combined with extended Huckel theory (EHT), a semiempirical approach is used to study the electron transport phenomenon in single molecular junction systems. Benzene diamine molecule is studied to investigate the bonding of amine group to gold electrodes and the electron transport across the junction. The results are compared with that of benzene dithiol molecule with thiol end groups. Furthermore, the influence of charging and torsion angle on the transport characteristics is emphasized.},
keywords={},
doi={10.1587/transele.E92.C.1460},
ISSN={1745-1353},
month={December},}
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TY - JOUR
TI - Semi Empirical Approach to the Charge Transport Characteristics of Molecular Junctions
T2 - IEICE TRANSACTIONS on Electronics
SP - 1460
EP - 1463
AU - Aruna P. PRIYA
AU - Preferencial C. KALA
AU - John D. THIRUVADIGAL
PY - 2009
DO - 10.1587/transele.E92.C.1460
JO - IEICE TRANSACTIONS on Electronics
SN - 1745-1353
VL - E92-C
IS - 12
JA - IEICE TRANSACTIONS on Electronics
Y1 - December 2009
AB - The idea of using molecules and molecular structures as functional electronic device, promises to substantially decrease the size and improve the performance of electronic devices. In this paper, nonequilibrium Green's function formalism (NEGF) combined with extended Huckel theory (EHT), a semiempirical approach is used to study the electron transport phenomenon in single molecular junction systems. Benzene diamine molecule is studied to investigate the bonding of amine group to gold electrodes and the electron transport across the junction. The results are compared with that of benzene dithiol molecule with thiol end groups. Furthermore, the influence of charging and torsion angle on the transport characteristics is emphasized.
ER -