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Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires / P. V. Avramov [et al.]> // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P. 14692-14696, DOI 10.1021/jp1016399. - Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27). - Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27]
. - SEP 9. - ISSN 1932-7447 Рубрики: DENSITY-FUNCTIONAL METHODS GROWTH EXCHANGE NANOHELICES NANOSPRINGS Кл.слова (ненормированные): 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.
WOS, Scopus, eLibrary Держатели документа: Siberian Fed Univ, Krasnoyarsk 660041, Russia Russian Acad Sci, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia Доп.точки доступа: Avramov, P. V.; Аврамов, Павел Вениаминович; Minami, S.; Morokuma, K.; Irle, S.; Chernozatonskii, L.A. } Найти похожие
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