Existence of a Correlation Bound s-Type Anion State of C60
详细信息 查看全文
- 作者：Vamsee K. Voora ; Lorenz S. Cederbaum ; Kenneth D. Jordan
- 刊名：The Journal of Physical Chemistry Letters
- 出版年：2013
- 出版时间：March 21, 2013
- 年：2013
- 卷：4
- 期：6
- 页码：849-853
- 全文大小：247K
- 年卷期：v.4,no.6(March 21, 2013)
- ISSN：1948-7185
文摘
It is established using high-level electronic structure calculations that C<sub>60sub> has an s-type correlation-bound anion state with an electron binding energy of about 120 meV. Examination of the 鈥渟ingly occupied鈥?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 C<sub>60sub> cage. Calculations were also carried out for the He@C<sub>60sub>, Ne@C<sub>60sub>, and H<sub>2sub>O@C<sub>60sub> endohedral complexes. For each of these species, the s-type anion is predicted to be less strongly bound than for C<sub>60sub> itself.