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Si4团簇电子输运性质的第一性原理计算
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O4[理学—物理]
  • 作者机构：[1]宜宾学院物理与电子工程学院,宜宾644000, [2]四川大学物理科学与技术学院,成都610065
  • 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项目（批准号：13ZB0207）资助的课题
作者： 柳福提[1], 程艳[2], 羊富彬[2], 程晓洪[1], 陈向荣[2]
关键词： 密度泛函理论, 非平衡格林函数, Si4团簇, 电子输运, density functional theory non-equilibrium Green’s function Si4 cluster electron transport
中文摘要：

采用密度泛函理论和非平衡格林函数相结合的方法对Si4团簇与Au（100）电极空位相连的纳米结点的电子输运性质进行了理论模拟计算,得到了纳米结点在不同距离下的几何结构、电子结构、电导、透射谱、电荷转移量;讨论了当距离dz=12.004A时纳米结点的电导、电流随电压的变化关系.

英文摘要：

Electron transport properties of Si4 cluster-Au （100） electrode nanojunction is investigated with a combination of density functional theory and non-equilibrium Green’s function method. We calculate the geometric structures, electronic structures, conductances, transmission spectra and charge transfers of Au-Si4-Au nanoscale junctions under different distances. We also discuss the variations of conductance and current with external voltage when the distance of junction is 12.004 A.

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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