In掺杂ZnO电子结构的第一性原理研究

采用第一性原理平面波超软赝势,计算了纤锌矿ZnO和不同掺杂量下In掺杂ZnO晶体的能带结构、态密度和分波态密度.计算表明,In的掺杂导致ZnO禁带宽度变窄.随着掺杂量的增大,In_xZn_1－xO的导带底和价带顶同时下降,但是导带底比价带顶下降得多,这导致了带隙的变窄.此外,In掺杂使晶胞晶格常数增大,这对带隙的变窄也有一定作用.     

A typical slow reaction H（2S） ＋ S2（X3∑g） → SH（X2П） ＋S（3P） ona new surface： Quantum dynamics calculations

Quantum dynamics calculations for the title reaction H(2S) + S2(X3-Σg) → SH(X2Π) + S(3P) are performed by using a globally accurate double many-body expansion potential energy surface [J. Phys. Chem. A 115 5274(2011)].The Chebyshev real wave packet propagation method is employed to obtain the dynamical information, such as reaction probability, initial state-specified integral cross section, and thermal rate constant. It is found not only that there is a reaction threshold near 0.7 eV in both reaction probabilities and integral cross section curves, but also that both the probability and cross section increase firstly and then decrease as the collision energy increases. The existence of the resonance structure in both the probability and cross section curves is ascribed to the deep potential well. The calculation of the rate constant reveals that the reaction occurring on the potential energy surface of the ground-state HS2is slow to take place.