First-Principles Study of Electronic Transport Properties of Dodecahedrane C20H20 and Its Endohedral Complex Li@C20H20

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• 作者：Yi-Peng An ; Chuan-Lu Yang ; Mei-Shan Wang ; Xiao-Guang Ma ; De-Hua Wang
• 刊名：Journal of Physical Chemistry C
• 出版年：2009
• 出版时间：September 3, 2009
• 年：2009
• 卷：113
• 期：35
• 页码：15756-15760
• 全文大小：275K
• 年卷期：v.113,no.35(September 3, 2009)
• ISSN：1932-7455

文摘

The charge transport properties of the dodecahedrane C₂₀H₂₀ molecule and its endohedral complex Li@C₂₀H₂₀ are studied using density functional nonequilibrium Green’s function method. Their zero bias equilibrium conductances and characteristics of current−voltage curves are first determined. The I−V curves under finite bias voltage confirm that the electrical conductivity will be improved by inserting the Li atom into the C₂₀H₂₀ molecule. The present results also show that the hydrogen atoms outside of the molecule are not beneficial to the electronic transport. Some potential applications of these two molecules are suggested.