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Effect of the encapsulation of Li atom on the electronic transport properties of C20F20 cage |
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| Authors: | LH WangY Guo BJ Ding |
| Institution: | a Department of Physics, Shanxi Datong University, Datong 037009, PR China b Institute of Applied Chemistry, Shanxi Datong University, Datong 037009, PR China c State Key Laboratory for Mechanical Behavior of Materials, Xianning West Road 28#, Xi′an Jiaotong University, Shaanxi 710049, PR China d School of Science, Xi′an Jiaotong University, Shaanxi 710049, PR China |
| Abstract: | Carrying out theoretical calculations using a self-consistent ab initio approach that combines the non-equilibrium Green′s function formalism with density functional theory, we investigate the effect of the center encapsulation of Li atom on the electronic transport properties of C20F20 cage sandwiched between two bulk gold electrodes. The results show that the electrical conductivity of the endohedral complex Li@C20F20 becomes better than that of the empty C20F20 in the bias voltages ranging from 0 to 1.2 V. The novel negative differential resistance behavior in the I-V characteristic curves can be observed by inserting Li atom into C20F20 cage. The mechanism for the negative differential resistance behavior of Li@C20F20 is suggested. |
| Keywords: | Density functional theory Non-equilibrium Green's function Electronic transport property Negative differential resistance |
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