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Au—Si60-Au分子结电子输运性质的理论计算
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O561.2[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]宜宾学院物理与电子工程学院,宜宾644007, [2]四川大学物理科学与技术学院,成都610064, [3]宜宾学院计算物理四川省高校重点实验室,宜宾644007
  • 相关基金：国家自然科学基金（批准号：11174214,11204192）、四川省教育厅科研基金（批准号：13ZB0207）和宜宾学院重点科研基金（批准号：2013YY05）资助的课题.
作者： 柳福提[1,2,3], 程艳[2], 陈向荣[2], 程晓洪[1], 曾志强[1,3]
关键词： 电子输运, 密度泛函理论, 非平衡格林函数, Au—Si60-Au分子结, electron transport, density functional theory, non-equilibrium Green＇s function, Au-Si60-Au molecular junctions
中文摘要：

运用密度泛函理论对Si60团簇的结构进行几何优化，得到基态结构是一个直径为1．131nm，平均键长为0．239nm，分子最低未占据轨道与最高占据轨道能量差即能隙值为0．72eV，具有C1点群的空心笼状结构．然后把它与两半无限的Au（100）-4×4电极相连构成Au—Si60—Au三明治结构分子结点，运用密度泛函理论结合非平衡格林函数的方法对其电子输运性质进行了第一性原理计算．当两电极的距离为1．74nm时，分子结点的平衡电导为1．93G0（G0=2e0／h），然后在-2．0—2．0v的电压范围内，计算了不同电压下的电导与电流，得到其I-V曲线成近线性关系，从分子前线轨道与透射谱分析了Si60分子的电子输运特性，讨论了电荷转移量与电导之间的关系．

英文摘要：

The ground structure of Si60 clusters, which was obtained by optimization when using the density functional theory method, is a fullerene structure with C1 point group, a diameter 1.131 nm, the average bond length 0.239 nm, and the difference between the energies of the lowest unoccupied molecular orbital and the highest occupied molecular orbital is 0.72 eV. A Si60 cluster with optimized structure is sandwiched between two semi-infinite Au（100）-4 × 4 electrodes, and the Au-Si60-Au molecular junctions is constructed, whose electron transport properties is investigated with a combination of density functional theory and non-equilibrium Green＇s function method. When the distance between the two electrodes is 1.74 nm, the equilibrium conductance of the junctions is 1.93 Go （Go = 2e2/h）. In the range of voltage from -2.0--2.0 V, we have calculated the current and conductance under different voltages, and find that the I-V curve of the junctions show linear characteristics. We also analyze the properties of transport from transmission and frontier molecular orbitals, and discuss the relationship of transfer charge with conductance.

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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876