Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2700-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2700-7 | ||
| 245 | 0 | 0 | |a Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study |h [Elektronische Daten] |c [Baoqian Chi, Yi Liu, Xiaowu Li, Jingcheng Xu, Xuming Qin, Chen Sun, Chenghao Bai, Xinluo Zhao] |
| 520 | 3 | |a The energetic stability, atomic and electronic structures of γ-graphyne and its derivatives (γ-GYs) with extended carbon chains were investigated as a function of chain length by density functional calculations in this work. The studied γ-GYs consist of hexagon carbon rings connected by linear chains with C atoms n = 0-22. We predict that the even-numbered C chains of γ-GYs consist of alternating single and triple C-C bonds (polyyne), energetically more stable than the odd-numbered C chains made of continuous C-C double bonds (polycumulene). The calculated electronic structures indicate that γ-GYs can be either metallic (odd n) or semiconductive (even n) depending on the parity of the number of C chain atoms. The semiconducting γ-GYs are predicted to have ~1.2eV direct band gaps and 0.1-0.2 effective electron masses independent of the chain length. Thus introducing sp carbon atoms into sp 2-based graphene provides a novel way to open up band gaps without doping and defects while maintaining small electron masses critical to good transport properties. Graphical Abstract The typical atomic model of graphyne (middle) as well as their band gaps (left) and electron density (right) | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Carbon chain |2 nationallicence | |
| 690 | 7 | |a Density functional calculations |2 nationallicence | |
| 690 | 7 | |a Electronic structures |2 nationallicence | |
| 690 | 7 | |a Graphyne |2 nationallicence | |
| 690 | 7 | |a sp hybridization |2 nationallicence | |
| 700 | 1 | |a Chi |D Baoqian |u Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China |4 aut | |
| 700 | 1 | |a Liu |D Yi |u Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D Xiaowu |u Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China |4 aut | |
| 700 | 1 | |a Xu |D Jingcheng |u School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Qin |D Xuming |u Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China |4 aut | |
| 700 | 1 | |a Sun |D Chen |u School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Bai |D Chenghao |u School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Zhao |D Xinluo |u Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-8 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2700-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2700-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chi |D Baoqian |u Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Yi |u Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Xiaowu |u Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xu |D Jingcheng |u School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Qin |D Xuming |u Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, 110819, Shenyang, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sun |D Chen |u School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bai |D Chenghao |u School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, 200093, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Xinluo |u Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, 200444, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-8 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||