Electron Transport in B_2N_2C_2 Molecular Devices: Insight from Orbital Analysis
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- 英文论文题名：Electron Transport in B_2N_2C_2 Molecular Devices: Insight from Orbital Analysis
- 论文作者：Mingjun Sun ; Zexing Cao
- 英文论文作者：Mingjun Sun ; Zexing Cao ; College of Chemistry and Chemical Engineering ; Department of Chemistry ; Xiamen University
- 年：2016
- 作者机构：College of Chemistry and Chemical Engineering, Department of Chemistry,Xiamen University;
- 英文论文关键词：Electronic transport ; Hückel molecular orbital(HMO) symmetry ; NEGF-DFT
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：英文
- 分类号：O621.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：68k
- 原文格式：D
- 会议级别：全国
摘要
The orbital control of electron transport provides an important concept to design high-conductance nanoelectronic device with the aromatic hydrocarbons.~([1, 2]) Previous calculations show the electron transport properties across different sites of molecule are in good agreement with the qualitative expectation based on the frontier orbital analysis. Here the analysis of the frontier Hückel orbital symmetry is used to discuss the electron transport in the 1,5-diaza-2,4-diborine(B_2N_2C_2) molecule.~([3]) The present results display that the qualitative frontier orbital analysis is fully consistent with the quantitative NEGF-DFT calculation.
The orbital control of electron transport provides an important concept to design high-conductance nanoelectronic device with the aromatic hydrocarbons.~([1, 2]) Previous calculations show the electron transport properties across different sites of molecule are in good agreement with the qualitative expectation based on the frontier orbital analysis.Here the analysis of the frontier Hückel orbital symmetry is used to discuss the electron transport in the 1,5-diaza-2,4-diborine(B_2N_2C_2) molecule.~([3]) The present results display that the qualitative frontier orbital analysis is fully consistent with the quantitative NEGF-DFT calculation.
The orbital control of electron transport provides an important concept to design high-conductance nanoelectronic device with the aromatic hydrocarbons.~([1, 2]) Previous calculations show the electron transport properties across different sites of molecule are in good agreement with the qualitative expectation based on the frontier orbital analysis.Here the analysis of the frontier Hückel orbital symmetry is used to discuss the electron transport in the 1,5-diaza-2,4-diborine(B_2N_2C_2) molecule.~([3]) The present results display that the qualitative frontier orbital analysis is fully consistent with the quantitative NEGF-DFT calculation.
引文
[1]Yoshizawa,K.;Tada,T.;Staykov,A.J.Am.Chem.Soc.2008,130:9406.
[2]Tsuji,Y.;Staykov,A.;Yoshizawa,K.J.Am.Chem.Soc.2011,133:5955.
[3]Forster,T.D.;Krahulic,K.T.;Tuonen,H.M.;Mc Donald,R.;Parvez,M.;Roesler,R.Angew.Chem.Int.Ed.2006,45:6356
[2]Tsuji,Y.;Staykov,A.;Yoshizawa,K.J.Am.Chem.Soc.2011,133:5955.
[3]Forster,T.D.;Krahulic,K.T.;Tuonen,H.M.;Mc Donald,R.;Parvez,M.;Roesler,R.Angew.Chem.Int.Ed.2006,45:6356