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1.
From the changes in energy band, density of state (DOS) and electronic structure calculated by the DFT/B3LYP method, the conductivity of carbon doped boron‐nitride nanotube (BNNT), which is formed by C‐C bond substituting B‐N bond, was discussed. The results indicate that the substitution will strengthen the conductivity of the tube, and its semi‐conductivity might be adjusted by controlling the substitution. 相似文献
2.
《Journal of Coordination Chemistry》2012,65(16-18):2622-2631
AbstractA new 2D Co(II) based coordination polymer (CP), {[Co2(tib)2(NO3)3(H2O)2·NO3]n (1), has been synthesized using 1,3,5-tris(1-imidazolyl)benzene (tib) ligand. The single crystal X-ray diffraction study indicates that 1 possesses an infinite 2D layer, which is further extended into a 3D supramolecular network via O–H···O hydrogen bonding interactions. Additionally, the thermogravimetric analysis (TGA) of CP indicates its decomposition temperature was about 268?°C. The UV/Vis diffuse-reflection spectrum of 1 indicates its semiconducting nature on the basis of which the photocatalytic properties of 1 against photodecomposition of organic dyes have been studied. The possible mechanism associated with the photocatalytic activity of 1 against organic dyes is addressed using density of states (DOS) calculations. 相似文献
3.
We calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential
linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy,
the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density
of states (DOS).
相似文献
4.
Two metal–organic frameworks, [Co2(L)(H2O)2(4,4′-bipy)]·3CH3CN (1) and [Mn2(L)(1,10-phen)(H2O)]·H2O (2) (H4L = 5-[bis(4-carboxybenzyl)-amino]isophthalic acid; 4,4′-bipy = 4,4′-bipyridine, 1,10-phen = 1,10-phenanthroline), with two different N-donor ligands have been synthesized. The structures of both MOFs were determined using single-crystal X-ray diffraction technique. MOF 1 shows 3D uncommon (4,6,6)-c net with (4.53.62)2(57.66.82)(42.54.66.72.8) topology while in the case of 2, only L4? ligands link Mn(II) ions into a 2D layer structure with chelating 1,10-phen ligand. The results demonstrate that variation in the N-donor ligands plays a pivotal role in deciding the framework of the two MOFs. Both MOFs have been exploited as photocatalyst materials for the degradation of MV. The photocatalysis results indicate that the two MOFs are stable and are prospective candidates for degradation of methyl violet under UV light irradiation. Additionally, 2 displayed superior photocatalytic activity in comparison to 1. The probable photocatalytic activity mechanism for both 1 and 2 against MV has been proposed using density of states (DOS) calculations. 相似文献
5.
用基于密度泛函理论的局域密度近似平面波超软赝势方法,计算了H2O分子在LiH表面的最佳吸附方式,得到了倾斜吸附的构型,其偏转角为37.85°.由吸附前后的态密度(DOS)图可知,成键主要由LiH的s、p轨道和H2O的sp3轨道杂化而成,成键峰重叠性较强,且峰增宽,有明显的共价成分.其吸附能为-43.2 kJ/mol,为化学吸附.结果显示,H2O分子在LiH表面吸附的吸附性质和构型与实验结果一致,并有形成LiOH的趋势. 相似文献
6.
7.
ABSTRACTHydrogen storage reactions on Ni ? C59X(X = B, N) heterofullerene are investigated by using the state-of-the-art density functional theory calculations. The Ni atom prefers to bind at the bridge site between two hexagonal rings, and can bind up to five hydrogen molecules with average adsorption energies of (?0.94, ?0.48, ?0.33, ?0.25 and ?0.20 eV) per hydrogen molecule for Ni ? C59B, while (?1.20, ?0.60, ?0.41, ?0.28 and ?0.23 eV) per hydrogen molecule for Ni ? C59N. With no metal clustering, the system gravimetric capacities are expected to be as large as 10.87 and 10.85 wt % for 5H2NiC59B?and 5H2NiC59N, respectively. While the desorption activation barriers of the complexes 1H2 + C59X?(X = B, N)?are outside the Department of Energy domain (?0.2 to ?0.6 eV), the desorption activation barriers of the complexes nH2 + C59X(X = B, N)(n = 2 ? 5) are inside this domain. The hydrogen storage of the irreversible 1H2 + NiC59X?(X = B, N) and reversible 2H2 + NiC59X?(X = B, N) interactions is characterised in terms of density of states and projected densities of states, pairwise and non-pairwise additivity, infrared, Raman, electrophilicity and molecular electrostatic potentials. 相似文献
8.
Summary We develop multivariate interpolation methods constructed from sums of radial functions.Dedicated to Professor G. Hämmerlin with esteem on the occasion of his sixtieth birthdayThis work was supported by the USA-Israel Binational, Science Foundation Grant no. 86-00243 相似文献
9.
采用密度范函理论计算了金属化合物MgB2(001)薄膜结构的电子能带结构和状态密度,计算的交换相关能分别采用LDA和GGA。规范保守赝势的计算结果表明,晶格常数与实验值误差在很小的范围内,分析了引起MgB2(001)面结构超导转变时电子浓度和偏态密度的变化情况,发现构成该超导体结构的成键有三种,着重从结构的电子浓度变化分析了其超导特性,六角蜂窝状结构中硼原子间相互作用为sp2杂化的共价键,镁原子和硼原子之间是离子键结合,镁原子层是金属键结合,镁原子的价电子部分转移到硼原子的pz轨道,部分电子为镁原子层共用。MgB2的超导机制为强烈的电子-声子耦合,为B原子间强烈的共价作用形成,是传统S波超导体。对Mg元素同一主族的其它硼化物进行布居分析,发现MgB2中Mg原子电子转移明显强于BeB2和CaB2,说明电子浓度是引起超导转变的一个重要因素。 相似文献
10.