Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study
Based on ab initio molecular dynamic simulations, we have theoretically investigated the structural stabilities and electronic properties of X22H28 (X=C, Si, and Ge) nanocrystals, as a function of temperature with consideration of vibrational entropy effects. To compare the relative stabilities of X...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2016-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4973332 |
| _version_ | 1819205632737148928 |
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| author | Xiao-Lin Deng Yu-Jun Zhao Ya-Ting Wang Ji-Hai Liao Xiao-Bao Yang |
| author_facet | Xiao-Lin Deng Yu-Jun Zhao Ya-Ting Wang Ji-Hai Liao Xiao-Bao Yang |
| author_sort | Xiao-Lin Deng |
| collection | DOAJ |
| description | Based on ab initio molecular dynamic simulations, we have theoretically investigated the structural stabilities and electronic properties of X22H28 (X=C, Si, and Ge) nanocrystals, as a function of temperature with consideration of vibrational entropy effects. To compare the relative stabilities of X22H28 isomers, the vibration free energies are obtained according to the calculated phonon spectrum, where the typical modes are shown to be dominant to the structural stabilities. In addition, there is a significant gap reduction as the temperature increases from 0 K to 300 K, where the decrements are 0.2 /0.5 /0.6eV for C/Si/Ge nanocrystals, respectively. The dependence of energy gap on the variance of bond length is also analyzed according to the corresponding atomic attributions to the HOMO and LUMO levels. |
| first_indexed | 2024-12-23T04:54:48Z |
| format | Article |
| id | doaj.art-c133dbeda7244a3c8c61ffdd0606d053 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-23T04:54:48Z |
| publishDate | 2016-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-c133dbeda7244a3c8c61ffdd0606d0532022-12-21T17:59:22ZengAIP Publishing LLCAIP Advances2158-32262016-12-01612125112125112-810.1063/1.4973332060612ADVTemperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles studyXiao-Lin Deng0Yu-Jun Zhao1Ya-Ting Wang2Ji-Hai Liao3Xiao-Bao Yang4Department of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of ChinaDepartment of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of ChinaDepartment of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of ChinaDepartment of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of ChinaDepartment of Physics, South China University of Technology, Guangzhou 510640, People’s Republic of ChinaBased on ab initio molecular dynamic simulations, we have theoretically investigated the structural stabilities and electronic properties of X22H28 (X=C, Si, and Ge) nanocrystals, as a function of temperature with consideration of vibrational entropy effects. To compare the relative stabilities of X22H28 isomers, the vibration free energies are obtained according to the calculated phonon spectrum, where the typical modes are shown to be dominant to the structural stabilities. In addition, there is a significant gap reduction as the temperature increases from 0 K to 300 K, where the decrements are 0.2 /0.5 /0.6eV for C/Si/Ge nanocrystals, respectively. The dependence of energy gap on the variance of bond length is also analyzed according to the corresponding atomic attributions to the HOMO and LUMO levels.http://dx.doi.org/10.1063/1.4973332 |
| spellingShingle | Xiao-Lin Deng Yu-Jun Zhao Ya-Ting Wang Ji-Hai Liao Xiao-Bao Yang Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study AIP Advances |
| title | Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study |
| title_full | Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study |
| title_fullStr | Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study |
| title_full_unstemmed | Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study |
| title_short | Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study |
| title_sort | temperature effect on the structural stabilities and electronic properties of x22h28 x c si and ge nanocrystals a first principles study |
| url | http://dx.doi.org/10.1063/1.4973332 |
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