Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation

Structural Chemistry - A detailed theoretical analysis of the mechanism of chemical bond activation in cyclohexane catalysed by the atomic transition-metal cation Ni+ was performed by density...     

BaPbO_3－Nd_2O_3系陶瓷导电性研究

研究了ＢａＰｂＯ３－Ｎｄ２Ｏ３系陶瓷的导电性，研究表明，此系统陶瓷的导电载流子是氧缺位中存在的施主电子；添加适量的Ｎｄ２Ｏ３，可以改善ＢａＰｂＯ３陶瓷的导电性和ＰＴＣ特性     

A note on complete manifolds with finite volume

In this article, we concern on complete manifolds with finite volume. We prove that under some assumptions about scalar curvature and the Yamabe constant, the manifolds must be compact, and we also give the diameter estimates in terms of the scalar curvature and the Yamabe constant.     

A BRAY-BRENDLE-NEVES TYPE INEQUALITY FOR A RIEMANNIAN MANIFOLD

In this paper, for any local area-minimizing closed hypersurface Σ with ■, immersed in a(n + 1)-dimension Riemannian manifold M which has positive scalar curvature and nonnegative Ricci curvature, we obtain an upper bound for the area of Σ. In particular, when Σ saturates the corresponding upper bound, Σ is isometric to Sⁿ and M splits in a neighborhood of Σ. At the end of the paper, we also give the global version of this result.     

Structure and electronic properties of the double-wall nanotubes constructed from SiO2 nanotubes encapsulated inside zigzag carbon nanotubes

This paper presents ab initio self-consistent field crystal orbital calculations on the structures, stabilities, elastic and electronic properties of the double-wall nanotubes made of SiO(2) nanotubes encapsulated inside zigzag carbon nanotubes based on density functional theory. It is found that formation of the combined systems is energetically favorable when the nearest distance between the two constituents is in the area of the van der Waals effect. The obtained band structures show that all the combined systems are semiconductors with nonzero energy gaps. Based on the deformation potential theory and effective mass approximation, the mobilities of charge carriers are calculated to be in the range of 10(2)-10(4) cm(2) V(-1) s(-1), the same order of magnitude as those of the corresponding zigzag carbon nanotubes. The Young's moduli are also calculated for the combined systems.     

The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study

The structures, relative stabilities, vertical detachment energies and magnetic coupling properties of a series of manganese-based dinuclear superhalogens and their isoelectronic analogues are explored via a combined density functional theory and broken symmetry study. Both the capabilities of various exchange-correlation functionals and basis set effects are investigated. The large magnitudes of the calculated exchange coupling constants indicate clearly the apparent molecular magnetism of these new types of superhalogen. Encouragingly, the high possibility of the coexistence of both high stability and strong magnetic coupling in these new polynuclear superhalogens is also confirmed. Besides these, the larger magnitudes of the calculated coupling constants of iron-based clusters here, compared with the homodinuclear [Mn(2)Cl(5)](-) cluster, demonstrate the possibility of the existence of strong magnetic coupling in potential iron-based homo- and heterodinuclear superhalogens. The analysis of spin density distribution is also performed in order to understand the coupling mechanisms.     

A NOTE ON COMPLETE MANIFOLDS WITH FINITE VOLUME

In this article, we concern on complete manifolds with finite volume. We prove that under some assumptions about scalar curvature and the Yamabe constant, the manifolds must be compact, and we also give the diameter estimates in terms of the scalar curvature and the Yamabe constant.     

完全腹腔镜胰十二指肠切除术6例临床疗效分析

目的 评估完全腹腔镜胰十二指肠切除术（laparoscopic pancreaticoduodenectomy,LPD）的可行性、安全性。方 法 采用LPD 治疗胰头或十二指肠肿瘤患者6 例,回顾性分析手术时间、术中出血量、淋巴结清扫数目、术后肛门排气时间、术后住院天数、手术并发症发生率及术后短期疗效。结果 6 例手术均在完全腹腔镜下完成,无中转开腹病例。手术时间（380.5±38.1）min;出血量（241.7±189.3）ml;清扫淋巴结（15.3±2.8）枚;平均肛门排气时间（3.5±1.0）d;术后住院（14.0±5.7）d。手术并发症发生率为33.3％（2/6）,其中轻度胰漏1例,肺炎1例;本组患者术后随访3~12个月,无肿瘤复发及转移。结论 LPD 安全、可行,能达到胰头或十二指肠肿瘤根治性切除的目的。