Ab initio study of dititanium endofullerenes: D5d- and D5h-Ti2@C80 (English)
- New search for: Enyashin, A.N.
- New search for: Makurin, Yu.N.
- New search for: Ivanovskii, A.L.
- New search for: Enyashin, A.N.
- New search for: Makurin, Yu.N.
- New search for: Ivanovskii, A.L.
In:
Computational Materials Science
;
36
, 1-2
;
26-29
;
2004
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Ab initio study of dititanium endofullerenes: D5d- and D5h-Ti2@C80
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Contributors:
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Published in:Computational Materials Science ; 36, 1-2 ; 26-29
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2004-11-22
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Size:4 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 36, Issue 1-2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
Alchemy at the nanoscale: Magic heteroatom clusters and assembliesKumar, Vijay et al. | 2005
- 12
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A first principles study of the elastic properties in perovskite-type RRh3B and RRh3C with R=Sc, Y and LaSahara, R. / Shishido, T. / Nomura, A. / Kudou, K. / Okada, S. / Kumar, Vijay / Nakajima, K. / Kawazoe, Y. et al. | 2005
- 17
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Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystalBelosludov, V.R. / Inerbaev, T.M. / Belosludov, R.V. / Kawazoe, Y. / Kudoh, J. et al. | 2005
- 26
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Ab initio study of dititanium endofullerenes: D5d- and D5h-Ti2@C80Enyashin, A.N. / Makurin, Yu.N. / Ivanovskii, A.L. et al. | 2004
- 30
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Theoretical proposal of planar silicon oligomer and silicon benzeneTakahashi, Masae / Kawazoe, Yoshiyuki et al. | 2005
- 36
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Simulation of surface relief effect on ALD processNeizvestny, I.G. / Shwartz, N.L. / Yanovitskaja, Z. Sh. / Zverev, A.V. et al. | 2005
- 42
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Beyond the point defect limit: Simulation methods for solid solutions and highly disordered systemsAllan, N.L. / Barrera, G.D. / Lavrentiev, M.Yu. / Freeman, C.L. / Todorov, I.T. / Purton, J.A. et al. | 2004
- 49
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Rational design of high-efficiency thermoelectric materials with low band gap conductive polymersGao, Xing / Uehara, Kentaro / Klug, Dennis D. / Tse, John S. et al. | 2004
- 54
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Atomistic simulations of surface diffusion and segregation in ceramicsLavrentiev, M.Yu. / Allan, N.L. / Harding, J.H. / Harris, D.J. / Purton, J.A. et al. | 2004
- 60
-
Atomistic simulation of the influence of pressure on dislocation nucleation in bcc MoXu, D.S. / Yang, R. / Li, J. / Chang, J.P. / Wang, H. / Li, D. / Yip, S. et al. | 2005
- 65
-
Relative stability and electronic properties of group IV phosphides and nitridesFeng, Y.P. / Lim, A.T.-L. / Huang, M. / Ding, F. / Zheng, J.-C. et al. | 2004
- 73
-
Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytesGotlib, I.Yu. / Piotrovskaya, E.M. / Murin, I.V. et al. | 2004
- 79
-
Structural properties and lattice dynamics of RbMnCl3 crystalVtyurin, A.N. / Goryainov, S.V. / Zamkova, N.G. / Zinenko, V.I. / Krylov, A.S. / Krylova, S.N. et al. | 2005
- 84
-
Dilute magnetic III–V semiconductor spintronics materials: A first-principles approachDas, G.P. / Rao, B.K. / Jena, P. / Kawazoe, Y. et al. | 2005
- 91
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Exchange parameters in Fe-based molecular magnetsPostnikov, A.V. / Bihlmayer, G. / Blügel, S. et al. | 2004
- 96
-
Electronic structure of half-metallic magnetsNanda, B.R.K. / Dasgupta, I. et al. | 2004
- 102
-
Theoretical study of the surface electronic structure and hydrogen adsorption properties in advanced hydrogen storage materialsKulkova, S.E. / Egorushkin, V.E. / Bazhanov, D.I. / Eremeev, S.V. / Kulkov, S.S. et al. | 2005
- 106
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Time saving techniques for electronic structure calculations of infinite and semi-infinite crystals, interfaces, and slabs of arbitrary thicknessTapilin, V.M. et al. | 2005
- 112
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Multi-scale modelling of materials for fusion power plantsNguyen-Manh, D. / Dudarev, S.L. et al. | 2005
- 117
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Molecular dynamics of single wall carbon nanotube growth on nickel surfaceEsfarjani, Keivan / Gorjizadeh, Narjes / Nasrollahi, Zahra et al. | 2005
- 121
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Nuclear analysis of the copper alloys for fusion technologies by Monte Carlo methodFarkas, G. / Domonkoš, P. / Slugeň, V. / Ballo, P. et al. | 2004
- 125
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First-principles calculations of optical absorption spectra of atoms in the vacuum and crystalsOhno, Kaoru / Furuya, Miou / Ishii, Soh / Noguchi, Yoshifumi / Iwata, Shohei / Kawazoe, Yoshiyuki / Nagasaka, Shinichiro / Yoshinari, Takehisa / Takahashi, Yoshio et al. | 2005
- 130
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Realization of molecular interconnection for molecular electronics: Theoretical aspectsBelosludov, R.V. / Farajian, A.A. / Kikuchi, Y. / Mizuseki, H. / Kawazoe, Y. et al. | 2004
- 135
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Dynamic formation process of Bi line structure on Si(100) surfaceWang, Jian-Tao / Wang, Ding-Sheng / Wang, En-Ge / Mizuseki, Hiroshi / Kawazoe, Yoshiyuki / Naitoh, Masamichi / Nishigaki, Satoshi et al. | 2005
- 139
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Ab initio simulation of diamond epitaxial growth on copperZavodinsky, V.G. et al. | 2005
- 143
-
First-principles calculations of half-metallic zinc-blende type superlatticesGeshi, M. / Shirai, Masafumi / Kusakabe, K. / Suzuki, N. et al. | 2004
- 147
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InGaAs/GaAs nanotubes simulation: Comparison between continual and molecular dynamics approachesBolesta, A.V. / Golovnev, I.F. / Fomin, V.M. et al. | 2005
- 152
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Cs doping effects on electronic structure of thin nanotubesKhazaei, Mohammad / Farajian, Amir A. / Mizuseki, Hiroshi / Kawazoe, Yoshiyuki et al. | 2005
- 159
-
Quantum-mechanics simulation of carbon nanoclusters and their activities in reactions with molecular oxygenZavodinsky, V.G. / Mikhailenko, E.A. et al. | 2004
- 166
-
Molecular dynamics simulations of solid–liquid phase transition in small water aggregatesEgorov, Andrei V. / Brodskaya, Elena N. / Laaksonen, Aatto et al. | 2004
- 171
-
First principles studies of magnesium oxide clusters by parallelized Tohoku University Mixed-Basis program TOMBOJain, Amit / Kumar, Vijay / Sluiter, Marcel / Kawazoe, Yoshiyuki et al. | 2005
- 176
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The influence of a nanocrystal size on the results of molecular-dynamics modelingGolovnev, I.F. / Golovneva, E.I. / Fomin, V.M. et al. | 2004
- 180
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Influence of Schwoebel barrier and diffusion anisotropy on step density oscillation amplitude during epitaxial growthNeizvestny, I.G. / Shwartz, N.L. / Yanovitskaja, Z. Sh. et al. | 2005
- 184
-
ASFMS: A program package for ab initio calculation of absorption spectra by full multiple scatteringRuzankin, S.Ph. et al. | 2005
- 189
-
Comparison of simulations of liquid metals by classical and ab initio molecular dynamicsMitrokhin, Yu. et al. | 2005
- 194
-
The probability of pairwise defects creation in 3C–SiC as calculated by Xα-DV methodYuryeva, Elmira I. et al. | 2005
- 199
-
Simulation of Cs adsorption on clean and Sb-covered GaAs surfacesKulkova, S.E. / Khanin, D.V. / Subashiev, A.V. et al. | 2005
- 203
-
Electronic properties of superconducting ternary alloys (Ca,Sr,Ba)(Ga1−xSix)2 with AlB2-like structureShein, I.R. / Medvedeva, N.I. / Ivanovskii, A.L. et al. | 2004
- 207
-
Ion exchanger as canonical assembly: Calculation of the phase composition in multicomponent systemsAl’tshuler, O.H. / Al’tshuler, H.N. et al. | 2004
- 212
-
Vibrational spectra of KPb2Cl5 and KPb2Br5 crystalsVtyurin, A.N. / Isaenko, L.I. / Krylova, S.N. / Yelisseyev, A. / Shebanin, A.P. / Zamkova, N.G. et al. | 2005
- 217
-
Condensed excited states in berylliumPopov, A.V. et al. | 2004
- 221
-
Symmetry analysis of calculated vibrational spectra of Rb2KScF6 crystalKrylov, A.S. / Bulou, A. / Krylova, S.N. / Voronov, V.N. / Vtyurin, A.N. / Zamkova, N.G. et al. | 2005
- 225
-
Account of three-body interactions in the lattice dynamics methodKrupskii, Dmitrii S. / Subbotin, Oleg S. / Belosludov, Vladimir R. et al. | 2005
- 229
-
Dynamics and equation of state of hydrogen clathrate hydrate as a function of cage occupationInerbaev, Talgat M. / Belosludov, Vladimir R. / Belosludov, Rodion V. / Sluiter, Marcel / Kawazoe, Yoshiyuki et al. | 2005
- 234
-
Molecular-dynamic study of detonation in a diatomic molecular crystalUtkin, A.V. / Golovnev, I.F. / Fomin, V.M. et al. | 2004
- 238
-
Thermodynamics and vibrational spectrums for molecular crystals of β-diketonate of metals: Modeling in frameworks of the lattice dynamics methodNaumov, V.N. / Nemov, N.A. / Frolova, G.I. / Belosludov, V.R. / Bespyatov, M.A. / Igumenov, I.K. et al. | 2005
- 244
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The electronic structure of grain boundaries in metals and alloysEremeev, S.V. / Kulkova, S.E. / Potapov, P.L. et al. | 2004
- 249
-
Ab-initio investigation of electronic and magnetic properties of Heusler alloysKulkova, S.E. / Kulkov, S.S. / Subashiev, A.V. et al. | 2004
- 253
-
Modelling of the structure and vibrational properties of LDA, HDA, and VHDA amorphous icesSubbotin, O.S. / Belosludov, V.R. / Inerbaev, T.M. / Belosludov, R.V. / Kawazoe, Y. et al. | 2005
- 258
-
Ring structures of small ZnO clustersJain, Amit / Kumar, Vijay / Kawazoe, Yoshiyuki et al. | 2004
- CO2
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IFC| 2006
- xi
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PrefaceKumar, Vijay / Belosludov, Rodion V. / Belosludov, Vladimir R. / Kawazoe, Yoshiyuki et al. | 2005
- xiii
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ForewordKuznetsov, F.A. et al. | 2005
- xv
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Conference photo| 2005