用第一性原理计算确定Ag $_8$的最低能量结构
Determination of the lowest energy structure of Ag$_8$ from first-principles calculations
摘要：
采用密度泛函理论（DFT）和含时密度泛函理论（TDDFT）分别在实时和实空间方案下计算了Ag $_8$团簇的基态电子和结构性质，以及最低能量异构体的电子激发. TDDFT光谱预测，D $_{2d}$十二面体异构体是Ag $_8$团簇的最小结构.事实上，实验结果也证实了这一点。
英文摘要：
The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag$_8$ cluster are calculated using density functional theory (DFT) and time-dependent DFT (TDDFT) in real time and real space scheme, respectively. The optical spectra provided by TDDFT predict that the D$_{2d}$ dodecahedron isomer is the structural minimum of Ag$_8$ cluster. Indeed, it is borne out by the experimental findings.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
