Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh , Pittsburgh Pennsylvania 15260, United States.
Nano Lett. 2014 Aug 13;14(8):4602-6. doi: 10.1021/nl5016574. Epub 2014 Jul 3.
We present a one-electron model Hamiltonian for characterizing nonvalence correlation-bound anion states of fullerene molecules. These states are the finite system analogs of image potential states of metallic surfaces. The model potential accounts for both atomic and charge-flow polarization and is used to characterize the nonvalence correlation-bound anion states of the C60, (C60)2, C240, and C60@C240 fullerene systems. Although C60 is found to have a single (s-type) nonvalence correlation-bound anion state, the larger fullerenes are demonstrated to have multiple nonvalence correlation-bound anion states.
我们提出了一个单电子模型哈密顿量,用于描述富勒烯分子的非价关联束缚阴离子态。这些态是金属表面的像极子态的有限体系的类似物。模型势考虑了原子和电荷流的极化,并用于描述 C60、(C60)2、C240 和 C60@C240 富勒烯体系的非价关联束缚阴离子态。尽管 C60 被发现只有一个(s 型)非价关联束缚阴离子态,但较大的富勒烯被证明具有多个非价关联束缚阴离子态。