First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2

The 3d transition metal binary compounds have been extensively investigated for a large multi-electron redox capacity through reversible electrochemical reactions. Here, the structural, electronic and magnetic properties of CuF₂ are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic (AFM) configuration of CuF₂ is more stable than the ferromagnetic (FM) one, which is consistent with experiments. The analysis of the electronic density of states (DOS) shows that CuF₂ is a classic Mott–Hubbard insulator with a large d–d type band gap, which is similar to the case of FeF₃. Moreover, small spin polarizations were found on the sites of fluorin ions, which accords with a fluorin-mediated superexchange mechanism for the Cu–Cu magnetic interaction.     

A study on interaction of DNA molecules and carbon nanotubes for an effective ejection of the molecules

The ejection of DNA molecules from carbon nanotubes is reported from interaction energy perspectives by molecular dynamics simulations. The critical ejection energy, which is to be applied to a DNA molecule for a successful ejection from a carbon nanotube, is investigated based on a study on the friction and binding energy between the DNA molecule and the tube. An effective ejection is realized by subjecting a kinetic energy on the DNA molecule that is larger than the solved critical ejection energy. In addition, the relationship between ejection energies and sizes of DNA molecules and carbon nanotubes is investigated.     

The structure and photocatalytic activity of TiO2 thin films deposited by dc magnetron sputtering

This paper seeks to determine the optimal settings for the deposition parameters, for TiO₂ thin film, prepared on non-alkali glass substrates, by direct current (dc) sputtering, using a ceramic TiO₂ target in an argon gas environment. An orthogonal array, the signal-to-noise ratio and analysis of variance are used to analyze the effect of the deposition parameters. Using the Taguchi method for design of a robust experiment, the interactions between factors are also investigated. The main deposition parameters, such as dc power (W), sputtering pressure (Pa), substrate temperature (°C) and deposition time (min), were optimized, with reference to the structure and photocatalytic characteristics of TiO₂. The results of this study show that substrate temperature and deposition time have the most significant effect on photocatalytic performance. For the optimal combination of deposition parameters, the (1 1 0) and (2 0 0) peaks of the rutile structure and the (2 0 0) peak of the anatase structure were observed, at 2θ ∼ 27.4°, 39.2° and 48°, respectively. The experimental results illustrate that the Taguchi method allowed a suitable solution to the problem, with the minimum number of trials, compared to a full factorial design. The adhesion of the coatings was also measured and evaluated, via a scratch test. Superior wear behavior was observed, for the TiO₂ film, because of the increased strength of the interface of micro-blasted tools.     

Novel optical packet switching scheme using OFDM label with one core router and two edge routers

In this paper, we propose and experimentally demonstrate a novel optical packet switching scheme with one core router and two edge routers, in which an orthogonal frequency division multiplexing (OFDM) signal is generated as a label. In this experiment there are two transmission spans, each span consists of 50-km SMF-28 and an erbium-doped optical fiber amplifier (EDFA) without dispersion management. A 10 Gb/s on-off keying (OOK) optical payload and a 2.5 Gb/s OFDM optical label are generated, encapsulated, and transmitted in the first span. And then old label is replaced by new label, the generated new optical packet after transmission over the second span is detached and detected. The transmission performance of the optical label and payload is experimentally investigated at the ingress router, core router and egress router.     

NiO-thickness dependent magnetic anisotropies in Fe/NiO/Au(001) and Fe/NiO/MgO(001) systems

The in-plane magnetic anisotropy of Fe/NiO bilayers was studied quantitatively as a function of NiO thickness using the magneto-optical Kerr effect with a rotating field. For NiO thicker than the ordering transition thickness, the total in-plane fourfold anisotropy of the Fe layer decreases with NiO thickness in Fe/NiO/Au(001), but increases in Fe/NiO/MgO(001). Our result indicates that the exchange coupling in an Fe/NiO bilayer might induce an additional in-plane fourfold anisotropy, and the opposite thickness dependent behaviors may be attributed to the different Ni²⁺ antiferromagnetic spin orientations for NiO films grown on Au(001) and MgO(001) surfaces.     

Transport properties of mesoscopic graphene rings

Based on a recursive Green's function method, we investigate the conductance of mesoscopic graphene rings in the presence of disorder, in the limit of phase coherent transport. Two models of disorder are considered: edge disorder and surface disorder. Our simulations show that the conductance decreases exponentially with the edge disorder and the surface disorder. In the presence of flux, a clear Aharonov-Bohm conductance oscillation with the period Φ₀ (Φ₀=h/e) is observed. The edge disorder and the surface disorder have no effect on the period of AB oscillation. The amplitudes of AB oscillations vary with gate voltage and flux, which is consistent with the previous results. Additionally, ballistic rectification and negative differential resistance are observed in I-V curves, with on/off characteristic.     

Effect of nitrogen addition on hydrogen incorporation in diamond nanorod thin films

The effect of nitrogen addition in the feed gas on the finally incorporated amount of hydrogen in the diamond nanorods (DNRs) thin films has been investigated. The Raman spectroscopy measurements helped to understand the structural and quality changes with increasing nitrogen gas flow rate during CVD deposition. The hydrogen concentration was measured with 3.0 MeV He²⁺ beam using elastic recoil detection analysis technique and it was found that with the addition of nitrogen, the hydrogen concentration was increased. The results of non-Rutherford backscattering spectroscopy (NRBS) used to measure the amount of nitrogen in the DNRs thin films have shown that the incorporated nitrogen is below the detection limit of NRBS technique. Our results suggested that the addition of nitrogen has affected the overall quality of diamond films in two ways; increasing the thickness of diamond films by increasing the non-diamond carbon content and increasing the hydrogen impurity incorporation. The role of nitrogen additive on diamond growth and hydrogen incorporation is discussed.     

钛离子辐照对MgB2超导薄膜的载流能力和磁通钉扎能力的影响

利用混合物理化学气相沉积法(hybrid physical-chemical vapor deposition, HPCVD)可以制备出高性能的MgB₂超导薄膜, 再对薄膜进行钛(Ti)离子辐照处理.经过辐照处理后的样品被掺入了Ti元素, 与未处理的干净MgB₂样品相比,其超导转变温度没有出现大幅度的下降, 而在外加磁场下的临界电流密度得到了明显的提高,同时样品的上临界磁场也得到了提高. 在温度5 K, 外加垂直磁场为4 T的情况下, Ti离子辐照剂量为1× 10¹³/cm²的样品的临界电流密度达到了1.72× 10⁵ A/cm², 比干净的MgB₂要高出许多,而其超导转变温度仍能维持在39.9 K的较高水平.     

全金属负离子团簇Ga42-、 In42-芳香性的磁特征与多重芳香性

运用密度泛函理论的两种方法(B3LYP、B3PW91)与二级微扰方法(MP2),对二价负离子全金属团簇Ga42-、In42-的稳定结构、振动频率与电子总能量作了计算.在此基础上,运用B3LYP与HF两种方法,着重对最稳定的正方形结构的Ga42-、In42-团簇的两种磁性质:各向异性磁化率与核独立化学位移进行了研究.计算结果表明,正方形结构Ga42-、In42-团簇具有很强的芳香性.接着对它们进行细致的分子轨道结构分析,揭示了正方形结构Ga42-、In42-团簇具有多重芳香性,一个非局域π分子轨道与两个非局域σ分子轨道对此两种金属团簇的芳香性都起了重要作用.