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Journal Articles

Contracted interlayer distance in graphene/sapphire heterostructure

Entani, Shiro; Antipina, L. Y.*; Avramov, P.*; Otomo, Manabu*; Matsumoto, Yoshihiro*; Hirao, Norie; Shimoyama, Iwao; Naramoto, Hiroshi*; Baba, Yuji; Sorokin, P. B.*; et al.

Nano Research, 8(5), p.1535 - 1545, 2015/05

 Times Cited Count:24 Percentile:71.84(Chemistry, Physical)

Journal Articles

High spin polarization at the Fe/C$$_{60}$$ interface in the Fe-doped C$$_{60}$$ film

Sakai, Seiji; Matsumoto, Yoshihiro; Otomo, Manabu; Entani, Shiro; Avramov, P.; Sorokin, P. B.*; Naramoto, Hiroshi*

Synthetic Metals, 173, p.22 - 25, 2013/06

 Times Cited Count:2 Percentile:10.36(Materials Science, Multidisciplinary)

Journal Articles

Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature

Avramov, P.; Fedorov, D. G.*; Sorokin, P. B.*; Sakai, Seiji; Entani, Shiro; Otomo, Manabu; Matsumoto, Yoshihiro; Naramoto, Hiroshi*

Journal of Physical Chemistry Letters (Internet), 3(15), p.2003 - 2008, 2012/08

 Times Cited Count:34 Percentile:79.62(Chemistry, Physical)

Journal Articles

High hydrogen-adsorption-rate material based on graphane decorated with alkali metals

Antipina, L. Y.*; Avramov, P.; Sakai, Seiji; Naramoto, Hiroshi*; Otomo, Manabu; Entani, Shiro; Matsumoto, Yoshihiro; Sorokin, P. B.*

Physical Review B, 86(8), p.085435_1 - 085435_7, 2012/08

 Times Cited Count:49 Percentile:86.64(Materials Science, Multidisciplinary)

Journal Articles

Influence of size effect on the electronic and elastic properties of diamond films with nanometer thickness

Chernozatonskii, L. A.*; Sorokin, P. B.*; Kuzubov, A. A.*; Sorokin, B. P.*; Kvashnin, A. G.*; Kvashnin, D. G.*; Avramov, P.; Yakobson, B. I.*

Journal of Physical Chemistry C, 115(1), p.132 - 136, 2011/01

 Times Cited Count:77 Percentile:88.37(Chemistry, Physical)

Journal Articles

Atomic and electronic structure of new hollow-based symmetric families of silicon nanoclusters

Avramov, P.; Fedorov, D. G.*; Sorokin, P. B.*; Chernozatonskii, L. A.*; Gordon, M. S.*

Journal of Physical Chemistry C, 111(51), p.18824 - 18830, 2007/12

 Times Cited Count:12 Percentile:40(Chemistry, Physical)

We have systematically constructed a set of stable silicon nanocluster families with large arbitrary fullerenetype hollows inside. In addition, conglomerate structures are designed by connecting the nanoclusters through pentagonal and hexagonal junctions. The atomic and electronic structure of the proposed objects is investigated using the semiempirical quantum-mechanical method. It is shown that within each family the band gap and the stability are inversely proportional to the particle effective size. The clusters inherit a wide variety of structural and symmetry properties from their parent silicon fullerenes. The conglomerates confine electrons like quasi-molecules with a peculiar electronic structure related to the junctions. Quantum dots and their conglomerates can host guest atoms in their hollows and therefore present a new promising type of nanomaterials with tunable electronic properties.

Journal Articles

Multiterminal nanowire junctions of silicon; A Theoretical prediction of atomic structure and electronic properties

Avramov, P.; Chernozatonskii, L. A.*; Sorokin, P. B.*; Gordon, M. S.*

Nano Letters, 7(7), p.2063 - 2067, 2007/07

 Times Cited Count:13 Percentile:51.85(Chemistry, Multidisciplinary)

Using an empirical scheme, the atomic structure of a new exotic class of silicon nanoclusters was elaborated upon the central icosahedral core (Si-IC) and pentagonal petals (Si-PP) growing from Si-IC vertexes. It was shown that Si-IC/Si-PP interface formation is energetically preferable. Some experimental observations of silicon nanostructures can be explained by the presence of the proposed objects. The extended Huckel theory electronic structure calculations demonstrate an ability of the proposed objects to act as nanoscale tunnel junctions.

Journal Articles

Density-functional theory study of the electronic structure of thin Si/SiO$$_{2}$$ quantum nanodots and nanowires

Avramov, P.; Kuzubov, A. A.*; Fedorov, A. S.*; Sorokin, P. B.*; Tomilin, F. N.*; Maeda, Yoshihito

Physical Review B, 75(20), p.205427_1 - 205427_8, 2007/05

 Times Cited Count:18 Percentile:60.76(Materials Science, Multidisciplinary)

The atomic and electronic structures of a set of proposed pentagonal thin (1.6 nm in diameter) Si/SiO$$_{2}$$ quantum nanodots (QDs) and nanowires (NWs) with narrow interface, as well as parent metastable Si structures (1.2 nm in diameter), were studied using cluster B3LYP/6-31G$$^{*}$$ and periodic boundary condition (PBC) plane-wave (PW) pseudopotential (PP) local-density approximation methods. The total density of states (TDOS) of the smallest quasispherical QD (Si$$_{85}$$) corresponds well to the PBC PW PP LDA TDOS of the crystalline Si. The elongated SiQDs and SiNWs demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens the band gap in the TDOS of the Si/SiO$$_{2}$$ species. The top of the valence band and the bottom of conduction band of the particles are formed by the Si core derived states. The theoretical band gap width is determined by the length of the Si/SiO$$_{2}$$ clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline Si with high accuracy.

Journal Articles

Band-gap unification of partially Si-substituted single-wall carbon nanotubes

Avramov, P.; Sorokin, P. B.*; Fedorov, A. S.*; Fedorov, D. G.*; Maeda, Yoshihito

Physical Review B, 74(24), p.245417_1 - 245417_8, 2006/12

 Times Cited Count:17 Percentile:61.5(Materials Science, Multidisciplinary)

The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) SWCNT results in a band gap minimum (0.27 eV) at $$sim$$25% of Si concentration. In the Si concentration region of 12-18%, both types of nanotubes have less than 0.5 eV direct band gaps at the $$Gamma$$-$$Gamma$$ point. The calculation of the chiral (8,2) SWSi$$_{0.15}$$C$$_{0.85}$$NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by $$sim$$0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent DFT calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of band gaps of all SWCNT species, the large values of $$<$$Si3$$it{p}$$$$|{it r}|$$Si3$$it{s}$$$$>$$ radial integrals and participation of Si3$$it{d}$$ states in chemical bonding in both valence and conductance bands.

Oral presentation

Structure and electronic properties of Si/SiO$$_{2}$$ clusters, nanoparticles and nanowires

Avramov, P.; Kuzubov, A. A.*; Fedorov, A. A.*; Tomilin, F. N.*; Sorokin, P. B.*

no journal, , 

The small Si$$_{m}$$O$$_{n}$$ clusters are the precursors of the Si/SiO$$_{2}$$ objects and play a key role in their synthesis. The reaction paths for formation and isomerization of a set of silica Si$$_{m}$$O$$_{n}$$ (m=2, 3, n=1-5) nanoclusters have been investigated using second order pertubation theory (MP2) with the 6-31G(d) basis set. Although transition states have been located for many isomerization reactions, only for Si$$_{3}$$O$$_{3}$$ and Si$$_{3}$$O$$_{4}$$ some transition states have been found for the formation of a cluster from the separated reactants. The electronic structure calculations of the Si and Si/SiO$$_{2}$$ quantum dots and nanowires have been performed using the DFT B3LYP/6-31G$$^{*}$$ and PBC LDA PP PW approximations. The polycrystalline nature of the Si nanowires and Si quantum dots leads to the metallic state of all species. The oxidized SiO$$_{2}$$ surface leads to stabilization of the atomic structure of all Si/SiO$$_{2}$$ nanowires and to the opening of the semiconductor gap ($$sim$$1.4eV) in the TDOS. The top of the valence band and the bottom of the conductivity band of the Si/SiO$$_{2}$$ nanoobjects are formed manly by Si p-states.

Oral presentation

Materials design and characterization of nano-carbons for spintronic applications

Sakai, Seiji; Matsumoto, Yoshihiro; Entani, Shiro; Otomo, Manabu; Sorokin, B. P.*; Avramov, P.; Naramoto, Hiroshi*; Sakuraba, Yuya*; Takanashi, Koki

no journal, , 

no abstracts in English

Oral presentation

Atomic structure and interlayer interactions at the graphene/sapphire interface studied by X-ray standing wave spectroscopy

Entani, Shiro; Sorokin, B. P.*; Avramov, P.; Otomo, Manabu; Matsumoto, Yoshihiro; Narita, Ayumi; Hirao, Norie; Shimoyama, Iwao; Sekiguchi, Tetsuhiro; Naramoto, Hiroshi*; et al.

no journal, , 

no abstracts in English

Oral presentation

Atomic structure determination of the graphene/sapphire interface by normal incident X-ay standing wave spectroscopy

Entani, Shiro; Sorokin, B. P.*; Avramov, P.; Otomo, Manabu; Matsumoto, Yoshihiro; Narita, Ayumi; Hirao, Norie; Shimoyama, Iwao; Sekiguchi, Tetsuhiro; Naramoto, Hiroshi*; et al.

no journal, , 

Oral presentation

Interface atomic structure and interactions at graphene/insulator heterostructure

Entani, Shiro; Sorokin, P. B.*; Avramov, P.*; Otomo, Manabu; Matsumoto, Yoshihiro; Antipina, L. Y.*; Hirao, Norie; Shimoyama, Iwao; Naramoto, Hiroshi*; Baba, Yuji; et al.

no journal, , 

Oral presentation

Proximity-induced spin polarization in single layer graphene/YIG junctions

Sakai, Seiji; Sorokin, B. P.*; Entani, Shiro; Naramoto, Hiroshi*; Yotsuya, Shintaro*; Ando, Kazuya*; Yamauchi, Yasushi*

no journal, , 

no abstracts in English

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