铝团簇阴离子的光电子能谱：温度效应和从头算模拟
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations
摘要：
用从头算分子动力学模拟和实验研究了铝团簇阴离子（原子数为12 ~ 15）在不同温度下的光电子能谱。通过自洽确定的渐近交换相关势的值的模拟的电子态密度的移动，得到的计算的PES光谱，同意与测量的，允许可靠的结构分配和理论估计的集群的温度。
英文摘要：
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters' temperatures.
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