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Register a new userTheoretical study of the stable states of small carbon clusters Cn (n = 2-10)
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Added by
Abdiravuf Dzhurakhalov
Publication date
2008
fields
Physics
and research's language is
English
Authors
D. P. Kosimov
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Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n < 6 the linear isomer is the most stable one while for n > 5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n = 2-10) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n = 2-5.
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Using dc and ac magnetometry, the pressure dependence of the magnetization of the three-dimensional antiferromagnetic coordination polymer Mn(N(CN)$_{2}$)$_{2}$ was studied up to 12 kbar and down to 8K. The magnetic transition temperature, $T_c$, increases dramatically with applied pressure $(P)$, where a change from $T_c(P=text{ambient}) = 16.0$ K to $T_c(P=12.1$~kbar$) = 23.5$ K was observed. In addition, a marked difference in the magnetic behavior is observed above and below 7.1 kbar. Specifically, for $P<7.1$ kbar, the differences between the field-cooled and zero-field-cooled (fc-zfc) magnetizations, the coercive field, and the remanent magnetization decrease with increasing pressure. However, for $P>7.1$ kbar, the behavior is inverted. Additionally, for $P>8.6$ kbar, minor hysteresis loops are observed. All of these effects are evidence of the increase of the superexchange interaction and the appearance of an enhanced exchange anisotropy with applied pressure.
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists of Mossbauer measurements in Fe-C alloys with up to about 12 atomic percent C, which are interpreted in terms of two alternative models for the distribution of C atoms in the interstitial sites. The theoretical part combines an analysis of the chemical potential of C based on the quasichemical approximation to the statistical mechanics of interstitial solutions, with three-dimensional Monte Carlo simulations. The latter were performed by assuming a gas like mixture of C atoms and vacancies (Va) in the octahedral interstitial sites. The number of C-C, C-Va and Va-Va pairs calculated using Monte Carlo simulations are compared with those given by the quasichemical model. Furthermore, the relative fraction of the various Fe environments were calculated and compared with those extracted from the Mossbauer spectra. The simulations reproduce remarkably well the relative fractions obtained assuming the Fe(8)C(1-y) model for Mossbauer spectra, which includes some blocking of the nearest neighbour interstitial sites by a C atom. With the new experimental and theoretical information obtained in the present study, a critical discussion is reported of the extent to which such blocking effect is accounted for in current thermodynamic models of the Fe-C fcc phase. Abstract PACS Codes: 2.70.Uu, 76.
We report on the low-energy electronic structure of Tantalum ditelluride (1$T$-TaTe$_2$), one of the charge density wave (CDW) materials from the group V transition metal dichalcogenides using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT). We find that the Fermi surface topology of TaTe$_2$ is quite complicated compared to its isovalent compounds such as TaS$_2$, TaSe$_2$, and isostructural compound NbTe$_2$. More importantly, we discover that the surface electronic structure of 1$T$-TaTe$_2$ has more resemblance to the 2$H$-TaTe$_2$, while the bulk electronic structure has more resemblance to the hypothetical 1$T$-TaTe$_2$. These experimental observations are thoroughly compared with our DFT calculations performed on 1$T$-, 2$H$- and 2$H$ (monolayer)/1$T$- TaTe$_2$. We further notice that the Fermi surface topology is temperature independent up to 180 K, confirming that the 2$H$ phase on the surface is stable up to 180 K and the CDW order is not due to the Fermi surface nesting.
We consider the magnetic structure on the Fe(001) surface and theoretically study the scanning tunneling spectroscopy using a spin-polarized tip (SP-STM). We show that minority-spin surface states induce a strong bias dependence of the tunneling differential conductance which largely depends on the orientation of the magnetization in the SP-STM tip relative to the easy magnetization axis in the Fe(001) surface. We propose to use this effect in order to determine the spin character of the Fe(001) surface states. This technique can be applied also to other magnetic surfaces in which surface states are observed.
Carbon nanoscrolls are material structures that have been shown to exhibit excellent performances in electric capacity and carrier mobility. They also represent a prime realization of radial superlattices whose geometric shape is expected to modulate the electronic and magnetic properties. Here, we show that these nanostructures display the Aharonov-Bohm effect even if they do not possess the closed cylindrical geometry of carbon nanotubes. Using a combination of density functional theory calculations and low-energy continuum models, we determine the electronic states in a simple two-winding carbon nanoscroll, and indeed show oscillations of the energy levels in the presence of an axial magnetic field. We prove that these oscillations, and hence the occurrence of the Aharonov-Bohm effect, are entirely due to electronic tunneling between the two windings of the spiral-shaped scroll. We also show that the open geometry of the scroll leads to the occurrence of one-dimensional conducting channels. Our study establishes the occurrence of the Aharonov-Bohm effect as a generic property of radial superlattices, including the recently synthesized high-order van der Waals superlattices.
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