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Magnesium Boride Nanotubes: Relative Stability and Atomic and Electronic Structure / P. B. Sorokin [et al.]> // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 11. - P. 4852-4856, DOI 10.1021/jp9112014. - Cited Reference Count: 38. - Гранты: P.B.S. and B.I.Y. acknowledge support by the Basic Energy Sciences division of the Department of Energy, award DE-SC0001479. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A ad P.B.S. also acknowledge the collaborative RFBR-JSPS grant No. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial ChemCraft software (http://www.chemcraftprog.com). - Финансирующая организация: Basic Energy Sciences division of the Department of Energy [DE-SC0001479]; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-RPhi]
. - MAR 25. - ISSN 1932-7447 Рубрики: BORON PSEUDOPOTENTIALS FULLERENES SIMULATION FORM Кл.слова (ненормированные): Basic composition -- Bending behavior -- Comparative studies -- Diborides -- Energy analysis -- Energy minima -- Magnesium atom -- Magnesium boride -- MgB2 -- Relative stabilities -- Semiconducting behavior -- Small-diameter -- Staggered configuration -- Sub-lattices -- Bending (forming) -- Borides -- Boron -- Electronic properties -- Electronic structure -- Energy management -- Magnesium -- Nanotubes -- Density functional theory Аннотация: A comparative study of file energies and the electronic structure of MgBx nanotubes is performed within the framework of the density functional theory. Different basic compositions (x = 2 for diboride and x = 3 for triboride) and different diameters (3 angstrom < D < 18 angstrom), as well the exterior, interior, and staggered placement of magnesium atoms, are considered. Energy analysis reveals a nontrivial bending behavior of the MgB2 sheets. such that the tubes with exterior and staggered configurations display the energy minima at certain small diameters (of the boron cage sublattice). The semiconducting behavior of narrow MgB2 nanotubes with exterior Mg position was observed.
WOS, Scopus, eLibrary Держатели документа: Siberian Fed Univ, Krasnoyarsk 660041, Russia Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA Rice Univ, Dept Chem, Houston, TX 77251 USA Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia Доп.точки доступа: Sorokin, P. B.; Avramov, P.V.; Yakobson, B.I.; Chernozatonskii, L.A. } Найти похожие
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