Atomic structure and energetic stability of complex chiral silicon nanowires

Pavel V. Avramov; Soma Minami; Stephan Irle; Leonid A. Chernozatonskii; Keiji Morokuma

doi:10.1021/jp1016399

Atomic structure and energetic stability of complex chiral silicon nanowires

Pavel V. Avramov, Soma Minami, Stephan Irle, Leonid A. Chernozatonskii, Keiji Morokuma

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six <110> oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4° and 3.3° for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4.5 (kcal/mol)/Si atom potential barrier for reversible chiral ↔ achiral transformation.

Original language	English
Pages (from-to)	14692-14696
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	114
Issue number	35
DOIs	https://doi.org/10.1021/jp1016399
State	Published - Sep 9 2010
Externally published	Yes

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abstract = "Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six <110> oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4° and 3.3° for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4.5 (kcal/mol)/Si atom potential barrier for reversible chiral ↔ achiral transformation.",

author = "Avramov, {Pavel V.} and Soma Minami and Stephan Irle and Chernozatonskii, {Leonid A.} and Keiji Morokuma",

year = "2010",

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T1 - Atomic structure and energetic stability of complex chiral silicon nanowires

AU - Avramov, Pavel V.

AU - Minami, Soma

AU - Irle, Stephan

AU - Chernozatonskii, Leonid A.

AU - Morokuma, Keiji

PY - 2010/9/9

Y1 - 2010/9/9

N2 - Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six <110> oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4° and 3.3° for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4.5 (kcal/mol)/Si atom potential barrier for reversible chiral ↔ achiral transformation.

AB - Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six <110> oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4° and 3.3° for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4.5 (kcal/mol)/Si atom potential barrier for reversible chiral ↔ achiral transformation.

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SP - 14692

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 35

ER -

Atomic structure and energetic stability of complex chiral silicon nanowires

Abstract

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