Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2010

Идентификатор DOI: 10.1021/jp1016399

Ключевые слова: Ab initio, Atomic structure, Chiral complexes, Consecutive shifts, DFT method, Energetic stability, HOMO-LUMO gaps, Metastable structures, Potential barriers, Si atoms, Silicon Nanowires, Unit cell parameters, Atoms, Chirality, Electronic structure, Enantiomers, Metastable phases, Nanowires, Stereochemistry, Wire, Crystal atomic structure

Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) 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 degrees and 3.3 degrees 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.

Журнал: JOURNAL OF PHYSICAL CHEMISTRY C

Выпуск журнала: Vol. 114, Is. 35

Номера страниц: 14692-14696

ISSN журнала: 19327447

Место издания: WASHINGTON

Издатель: AMER CHEMICAL SOC

• Avramov P.V. (L. V. Kirensky Institute of Physics SB,Russian Academy of Sciences)
• Minami S. (Fukui Institute for Fundamental Chemistry,Kyoto University)
• Morokuma K. (Fukui Institute for Fundamental Chemistry,Kyoto University)
• Irle S. (Department of Chemistry,Institute for Advanced Research,Nagoya University)
• Chernozatonskii L.A. (Emanuel Institute of Biochemical Physics,Russian Academy of Sciences)

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