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1.
A. N. Enyashin V. V. Ivanovskaya Yu. N. Makurin A. L. Ivanovskii 《Physics of the Solid State》2004,46(8):1569-1573
A comparative analysis of the stability factors and electronic structure of two possible crystalline forms of small fullerene C28 and endohedral fullerene Zn@C28 with diamond and lonsdaleite structures is performed using a cluster model. Atoms of elements that, when placed inside C28 cages, have no significant effect on the stability of free small-fullerene molecules are shown to be able to dramatically change the electronic properties and reactivity of the C28 skeleton and to be favorable for forming small-fullerene crystalline modifications, which are covalent crystals. In contrast, if the presence of foreign atoms inside C28 cages stabilizes the isolated nanoparticles, then molecular crystals (such as C60 fullerites) are formed due to weak van der Waals forces. 相似文献
2.
V. V. Ivanovskaya G. Seifert A. L. Ivanovskii 《Russian Journal of Inorganic Chemistry》2006,51(2):320-324
The effect of doping transition metal disulfide nanotubes on their structural and electronic properties was studied for the first time using self-consistent band-structure calculations by the density functional tight-binding method (DFTB). The influence of partial Nb → Mo substitution in the walls of MoS2 nanotubes of various diameters and atomic configurations (armchair and zigzag) on their electronic structure, structural parameters, and relative stability is exemplified by a series of “mixed” Mo0.9Nb0.1S2 nanotubes. The electronic properties of Mo0.9Nb0.1S2 nanotubes are discussed as a function of the possible types of distribution of doping Nb atoms in the tubes. 相似文献
3.
Elena V. Frolova M. Ivanovskaya V. Sadykov G. Alikina A. Lukashevich S. Neophytides 《Progress in Solid State Chemistry》2005,33(2-4):317-325
Structural peculiarities of Ce–Zr–La–O and Ce–Zr–La–O/Ru samples in mean of catalytic properties are compared. The samples (Ce:Zr = 1:1, La = 10÷30 mol.%, Ru = 1.5 wt.%) were obtained by sol–gel method (X-samples) and co-precipitation (P-samples). It is shown that Ce0.45Zr0.45La0.1O2−δ/Ru X-samples are characterized by high thermal stability and the highest catalytic activity in partial methane oxidation reaction. According to XRD, BET, FTIR, EPR and XPS data it is concluded that the difference in the samples catalytic activity is caused by various disposition of Ru-containing phase on the support surface. The distinction in the dimension of Ru-containing particles (3D or 2D) is conditioned by structural peculiarities of Ce0.45Zr0.45La0.1O2−δ and Ce0.35Zr0.35La0.3O2−δ P- and X-samples. 相似文献
4.
V. V. Ivanovskaya A. N. Enyashin A. L. Ivanovskii 《Journal of Structural Chemistry》2004,45(1):151-155
Quantum-chemical modeling of electronic structure and interatomic interaction parameters has been performed for a series of fullerenelike cage molecules based on the isoelectronic TiO2, SnO2, and SnS2. The above characteristics are analyzed in relation to the type of atomic configuration, as well as the size and chemical composition of a nanostructure. 相似文献
5.
Pugachyov D. E. Kostryukova T. S. Ivanovskaya N. P. Lyamin A. I. Romanov D. V. Moiseyev S. V. Zatonskii G. V. Osin N. S. Vasilyev N. V. 《Russian Journal of General Chemistry》2019,89(5):965-970
Russian Journal of General Chemistry - Claisen condensation of diacetylated fused aromatic and heteroaromatic compounds (fluorene, dibenzofuran, dibenzothiophene, or carbazole) with... 相似文献
6.
Sorokin N. I. Buchinskaya I. I. Ivanovskaya N. A. Orekhov A. S. 《Crystallography Reports》2022,67(2):272-277
Crystallography Reports - Ceramic samples of the Pb0.67Cd0.33F2 composition have been obtained using grinding and mechanical synthesis with subsequent cold pressing. The ceramic density was 84... 相似文献
7.
Ivanovskaya VV Zobelli A Wagner P Heggie MI Briddon PR Rayson MJ Ewels CP 《Physical review letters》2011,107(6):065502
We demonstrate that free graphene sheet edges can curl back on themselves, reconstructing as nanotubes. This results in lower formation energies than any other nonfunctionalized edge structure reported to date in the literature. We determine the critical tube size and formation barrier and compare with density functional simulations of other edge terminations including a new reconstructed Klein edge. Simulated high resolution electron microscopy images show why such rolled edges may be difficult to detect. Rolled zigzag edges serve as metallic conduction channels, separated from the neighboring bulk graphene by a chain of insulating sp(3)-carbon atoms, and introduce van Hove singularities into the graphene density of states. 相似文献
8.
M. I. Ivanovskaya A. I. Tolstik D. A. Kotsikau V. V. Pankov 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2009,83(12):2081-2086
The applicability of IR spectroscopy in studies of the structural characteristics of the ferrite spinel phase was shown for
Zn0.5Mn0.5Fe2O4 samples prepared by the pyrolysis of aerosols of aqueous solutions of metal nitrates. The IR spectra of synthesized (ZnMn)Fe2O4 ferrites, Fe2O3, ZnO, MnO, and Mn2O3 pure oxides, and mixtures of these oxides in the region of characteristic M-O stretching vibration and M-O-H bending vibration
frequencies were compared to determine the degree of concentration and structural uniformity of the ferrite spinel phase. 相似文献
9.
Mamaev V. P. Borovik V. P. Gorfinkel M. I. Ivanovskaya L. Yu. 《Russian Chemical Bulletin》1970,19(7):1541-1542
Conclusions The selection between the two possible schemes of closing of the 2-oxohexahydropyrimidine ring in favor of the carbocation mechanism was made on the basis of mass spectrometric analysis of spiropyrimidinebarbituric acid, produced using monolabeled urea-N15.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 7, pp. 1637–1638, July, 1970. 相似文献
10.
V. V. Ivanovskaya A. Zobelli D. Teillet-Billy N. Rougeau V. Sidis P. R. Briddon 《The European Physical Journal B - Condensed Matter and Complex Systems》2010,76(3):481-486
We present a systematic ab initio study of atomic hydrogen adsorption on graphene. The characteristics of the adsorption process
are discussed in relation with the hydrogenation coverage. For systems with high coverage, the resultant strain due to substrate
relaxation strongly affects H atom chemisorption. This leads to local structural changes that have not been pointed out to
date, namely localized surface curvature.
We demonstrate that the hydrogen chemisorption energy barrier is independent of the optimization technique and system size,
being associated with the relaxation and rehybridization of the sole adsorbent carbon atom. On the other hand, the H desorption
barrier is very sensitive to a correct structural relaxation and is also dependent on the degree of system hydrogenation. 相似文献