分子力学计算中的分形现象

在分子力学计算中,归属各稳定或亚稳构象的点在构象空间混杂分布,可形成分形结构.计算表明,(1)此分形结构有两个层次:在无镜面对称性吸引子周围,归属该吸引子及其镜面对映体的点相混杂形成第1层次分形结构,在各吸引区边界上,归属各吸引子的点混杂,形成第2层次分形结构.(2)分子力学参数对吸引区结构及大小有很大影响.上述结果可能为解决分子势能面上多能量极小点问题提供帮助.     

Fractal phenomena in molecular mechanics calculation

It is proposed that in molecular mechanics calculation points belonging to various stable or meta-sta-ble conformtrs are mixed up and form fractal structures in conformation space.The calculation results show the following two phenomena:(i)Two levels of structure with fractal feature were observed.Around the conformer without mirror symmetry points belonging to the conformer and its enantiomer are mixed up and form the first level of fractal structure; on the boundary of the attractive basin o{ each atlractor,points belonging to different attractors form the second level of fractal structure.(ii) The variation of molecular mechanics parameters will influence the structure and area of each attractive basin significantly The above phenomena may become the basis of a new method for solving the troublesome multi-minimum-point problem in molecular mechanics calculation.     

YAG：Nd~（3＋）晶体的发光研究

在３０～８４０Ｋ的温度区间内研究了ＹＡＧ：Ｎｄ３＋荧光谱线（由斯塔克能级Ｒ１、Ｒ２向Ｚｉ（ｉ＝１，５）跃迁所辐射的荧光）的相对强度随温度的变化。同时，还研究了该晶体的多光子荧光过程。     

INFRARED EMISSION FROM Si IMPLANTED WITH HIGH Er CONCENTRATION

Erbium-doped silicon has been fabricated by ion implantation performed on a metal vapour vacuum arc ion source. After rapid thermal annealing (RTA), 1.54μm photoluminescence was observed at 77K. Rutherford backscattering spectrum indicated that Er ions are mainly distributed near the surface of the samples, and Er concentration exceeded 10²¹cm^-3. Needle nanometre crystalline silicon (nc-Si) was formed on the substrate surface. Band edge emission spectrum at 10K verified that the minority carrier lifetime increased upon RTA. The photocarrier mediated processes enabled energy transferring from nc-Si (or c-Si) to the Er³⁺ ions and resulted in light emission of 1.54μm.