小团簇银的结构及对外电场的静态响应
Structure and static response of small silver clusters to an external electric field
摘要：
采用有限场方法中的密度泛函理论，利用原子高斯型轨道的线性组合，研究了银团簇在$1\le n \le 23$尺寸范围内的静态响应特性和结构稳定性. Kohn-Sham方程与广义梯度近似（GGA）交换关联泛函结合求解。附录中还包括有限基集GGA计算保持Hellmann-Feynman定理的证明。计算的银团簇的极化率与实验测量值和Jelterton模型在溢出近似下进行了比较。尽管事实上，计算的极化率是在很好的协议与他们两个，我们已经发现，极化率似乎是强烈相关的集群的形状和最高占用最低未占分子轨道间隙。
英文摘要：
The static response properties and the structural stability of silver clusters in the size range $1\le n \le 23$ have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory in the finite field approach. The Kohn-Sham equations have been solved in conjuction with a generalized gradient approximation (GGA) exchange-correlation functional. A proof that the finite basis set GGA calculation holds the Hellmann-Feynman theorem is also included in the Appendix. The calculated polarizabilities of silver clusters are compared with the experimental measurements and the jellium model in the spillout approximation. Despite the fact that the calculated polarizabilities are in good agreement with both of them, we have found that the polarizability appears to be strongly correlated to the cluster shape and the highest occupied-lowest unoccupied molecular-orbital gap.
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。
