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排序方式: 共有2196条查询结果,搜索用时 15 毫秒
1.
The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC6. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μB for FeC6 and 1 μB for CoC6 while no magnetic solution could be identified for NiC6. In the D6h point group of the P6/mmm space group lm decomposition of the d states results with increasing energy into doublet state E1g with d(x2-y2) and d(xy); singlet state A1g d(z2) and doublet state E2g d(xz) and d(yz) lying on EF and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC6 compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications. 相似文献
2.
《Comptes Rendus Mecanique》2019,347(4):318-331
In this essay we explore analogies between macroscopic patterns, which result from a sequence of phase transitions/instabilities starting from a homogeneous state, and similar phenomena in cosmology, where a sequence of phase transitions in the early universe is believed to have separated the fundamental forces from each other, and also shaped the structure and distribution of matter in the universe. We discuss three distinct aspects of this analogy: (i) Defects and topological charges in macroscopic patterns are analogous to spins and charges of quarks and leptons; (ii) Defects in generic 3+1 stripe patterns carry an energy density that accounts for phenomena that are currently attributed to dark matter; (iii) Space-time patterns of interacting nonlinear waves display behaviors reminiscent of quantum phenomena including inflation, entanglement and dark energy. 相似文献
3.
ZHAO Shan-Rong CHEN Kai-Xian JIANG Hua-Liang WANG Qin-Mi JI Ru-YunShanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai China 《中国化学》1997,15(1):84-89
We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results. 相似文献
4.
Daniel W. Stroock 《Journal of Functional Analysis》2007,242(1):295-303
The purpose of this note is to describe a procedure for transferring familiar estimates for transition probabilities on RN to transition probabilities on compact manifolds. 相似文献
5.
Andreas Lüttge 《Journal of Electron Spectroscopy and Related Phenomena》2006,150(2-3):248-259
The dependence of dissolution rates on the difference of Gibbs free energy is of critical importance for our understanding of crystal dissolution, reactive flow models and their applications to a variety of environmentally related problems. Here, we review experimental data generated with mineral powders and single crystals to develop a better understanding of apparent inconsistencies between otherwise internally consistent data sets. Additional information from direct surface observations and measurements with vertical scanning interferometry (VSI) and atomic force microscopy (AFM) of albite dissolution at 25, 150 and 185 °C may shed new light on this old but unsolved question. Our discussion is based on the importance of etch pit development, its ΔG dependence, and the pits’ role as a source for steps and step movement in the dissolution process. Results indicate that reaction history may be of critical importance in determining the overall reaction mechanism and its rate. Different rates are observed for systems having otherwise identical ΔGr acquired from increasing versus decreasing disequilibrium positions.
In this context, we finally discuss the validity of the common application of transition state theory (TST) to elementary and overall reactions governing the dissolution process. In this discussion of crystal dissolution, we contrast TST applications with a stochastic, many-body treatment that has led to the development of a stepwave model. This discussion also focuses on the controversy caused by the rivalry between surface adsorption models and a probabilistic model that seeks to incorporate the full three-dimensional crystal structure. 相似文献
6.
N. Moslemzadeh G. Beamson P. Tsakiropoulos J.F. Watts S.R. Haines P. Weightman 《Journal of Electron Spectroscopy and Related Phenomena》2006
High-energy X-ray photoelectron spectroscopy (XPS) is of particular importance for minimizing the effects of surface contamination by increasing photoelectron escape depths. In this study high-resolution high-energy Cu Kα1 and soft Al Kα1 XPS and Auger electron spectroscopy were used to compare the electronic structure of Ti in TiO2 powder and Ti metal. The Ti 1s in TiO2 XPS line is narrower and more symmetric than in Ti metal. A comparison of the relative intensities of the L23M23M45 and L23M23M23 Auger transitions in Ti metal and TiO2 is consistent with the expected transfer of Ti 3d electrons away from the Ti site in the oxide. The satellites accompanying the Ti 1s XPS line excited by Cu Kα1 X-rays occur at the same energies as the satellites accompanying the Ti 2s and 2p XPS lines excited by Al Kα1 X-rays indicating that they do not depend on the core-level, the experimental resolution or inelastic scattering processes. 相似文献
7.
PURE STATE APPROACH TO C(x)_αZ_nLIBINGREN;LINQING(InstituteofMathematics,AcademiaSinica,Beijing100080,China.Projectsupportedbyth?.. 相似文献
8.
利用傅里叶变温红外光谱仪分别测定了三羟甲基甲胺(TAM)、季戊四醇(PE)及其二元体系变温红外谱。实验表明,多元醇分子中羟基吸收峰随温度升高耐发生位移向高波数移动,此结果既能反映多元醇及其二体系固-固相变的温度区间,又与转变热相对应,从而揭示了多元醇及其二元体系固-固相变贮热的机理。 相似文献
9.
The paper presents two results. The first one provides separate conditions for the upper and lower estimates of the distribution of the time of exit from balls of a random walk on a weighted graph. The main result of the paper is that the lower estimate follows from the elliptic Harnack inequality. The second result is an off-diagonal lower bound for the transition probability of the random walk. 相似文献
10.
This paper presents detailed information on the experience gained during the attempts to model a set of transitional flows
due to boundary layer separation. These flows are developed on a flat plate with a semi-circular leading edge and they have
been coded by the ERCOFTAC Special Interest Group on Transition, as T3L flows. Different freestream velocities and turbulence
intensities configure these transitional flows and, by consequence, govern the transition mechanism, resulting in larger or
smaller transitional regions. The modeling of the T3L flows has been performed by adopting a low-Reynolds number second-moment
closure turbulence model. The results showed satisfactory agreement with the experimental measurements, although some difficulties
regarding successful convergence have been faced. The final conclusion is that turbulence modeling can present quite accurate
results for transitional flows without any additional use of ad-hoc modifications or additional equations based on various
transition models and intermittency transport modeling. 相似文献