Voora Vamsee K, Cederbaum Lorenz S, Jordan Kenneth D
†Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States.
‡Theoretische Chemie, Institut für Physikalische Chemie, Universität Heidelberg, D-69120 Heidelberg, Germany.
J Phys Chem Lett. 2013 Mar 21;4(6):849-53. doi: 10.1021/jz400195s. Epub 2013 Mar 1.
It is established using high-level electronic structure calculations that C60 has an s-type correlation-bound anion state with an electron binding energy of about 120 meV. Examination of the "singly occupied" natural orbital of the anion reveals that about 9% of the charge density of the excess electron is localized inside, and about 91% is localized outside the C60 cage. Calculations were also carried out for the He@C60, Ne@C60, and H2O@C60 endohedral complexes. For each of these species, the s-type anion is predicted to be less strongly bound than for C60 itself.
通过高水平的电子结构计算确定，C60具有一个电子结合能约为120毫电子伏特的s型关联束缚阴离子态。对该阴离子“单占据”自然轨道的研究表明，多余电子的电荷密度约9%局域在C60笼内部，约91%局域在C60笼外部。还对He@C60、Ne@C60和H2O@C60内嵌配合物进行了计算。对于这些物种中的每一个，预测s型阴离子的束缚力比C60本身要弱。
