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同位素取代和碰撞能对N（4S）＋H2反应立体动力学性质的影响
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O561[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]鲁东大学物理与光电工程学院,山东烟台264039
  • 相关基金：国家自然科学基金（NSFC-11174117,NSFC-11374132）
作者： 夏文泽[1], 于永江[1], 杨传路[1]
关键词： 密度泛函理论, 非平衡格林函数, 偏压, 透射谱, 电流—电压曲线, density functional theory, non-equilibrium green＇s function, bias, transmission spectra, currentvoltage curve
中文摘要：

采用第一性原理密度泛函理论和非平衡格林函数相结合的方法研究了双二茂钙分子的平衡电导、透射谱、分子投影轨道和电流—电压曲线.计算得到了该分子的平衡电导为8.63×10-6G0,其最高已占据轨道对平衡电导有更大的贡献.双二茂钙分子正负偏压区的电流—电压曲线近似对称分布,并表现出了开关效应.这一特性使该分子可能成为制作分子开关器件的重要备选材料.

英文摘要：

The equilibrium conductance,transmission spectra,molecular projected self-consistent Hamiltonian and current-voltage curves for tetracyclopentadienyl modified with Ca atoms have been calculated based on the method combining density functional theory and non-equilibrium Green＇s function.The calculation results show that the equilibrium conductance of the molecule is 8.63 × 10-6G0,and the HOMO mainly contributes to the conductance.The current-voltage curve shows an approximate symmetry and switch behavior,which implies that the molecule may become an important candidate material for molecular switch device.

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超冷温度下分子反应碰撞势能函数
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同位素对Ca＋HCl，Ca＋DCl，Ca＋TCl反应立体动力学性质的影响
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