A new family of two-dimensional(2D)topological insulators(TIs),g-TlA(A = N,P,As,and Sb)monolayers,constructed by Tl and group V elements is predicted by fir
半导体材料的物理化学性质与其晶体结构和电子结构之间有密切的关系。可以通过第一性原理计算等研究材料的电子结构及其调控以实现对材料物理化学性质的认识和调控。半导
Activation of O2 molecules by transition metal(TM)catalysts is vital toCO oxidation in industrial applications.Recent experimental progresses have advanced
The inherent atomic packing modes of glassy solids remain one of the most interesting and fundamental problems in condensed-matter physics and materials sci
分子尺度器件是将单分子、双分子、多分子或分子聚集体连接到电极上构成有特定功能的器件，这个器件具有一些电子元器件的基本功能如整流、开关、场效应以及存储等。分子是
Since the experimental observation of C60,many very interesting cage-like structures have been proposed,such as M8C12(M=Ti,V,Zr,Hf,et al),Au20,Au32,Au42[1],
金属材料的拉伸加载与冲击卸载过程中涉及到许多微观缺陷结构的产生与演化。对微观缺陷结构演化规律的认识是动态断裂建模的基础。由于技术的限制，实验上很难直接观察到微
取之不尽，用之不竭的太阳能是解决人类面临的能源危机和环境问题的唯一能源。寻找易于利用太阳能进行光解水制氢的光催化剂是许多科学家致力研究的课题[1-4]。然而，半导体
铂铜双金属合金在许多重要的工业反应中有广泛的应用[1-4]。基于密度泛函理论研究,我们研究了是否有吸附物(CO,NO 和O)存在时,铂改性的Cu(110)和Cu(111)表面的稳定性。我
Quantum plasmon resonances of small nano particles have received much attention recently.Here we report linear and nonlinear responses of metal nano particl