Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8)
This paper reports the computational study of phosphorus-doped boron clusters PB<sub>n</sub>/<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msubsup><mrow><mi mathvariant="normal"...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Condensed Matter |
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| Online Access: | https://www.mdpi.com/2410-3896/7/4/66 |
| _version_ | 1827641215044026368 |
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| author | Qing-Shan Li Bingyi Song Limei Wen Li-Ming Yang Eric Ganz |
| author_facet | Qing-Shan Li Bingyi Song Limei Wen Li-Ming Yang Eric Ganz |
| author_sort | Qing-Shan Li |
| collection | DOAJ |
| description | This paper reports the computational study of phosphorus-doped boron clusters PB<sub>n</sub>/<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8). First, a global search and optimization of these clusters were performed to determine the stable structures. We used density functional theory (DFT) methods and ab initio calculations to study the stability of the atomic clusters and to explore the arrangement of stable structures. We found that the lowest energy structures of the smaller phosphorus-doped boron clusters tend to form planar or quasi-planar structures. As additional boron atoms are added to the smallest structures, the boron atoms expand in a zigzag arrangement or in a net-like manner, and the phosphorus atom is arranged on the periphery. For larger structures with seven or eight boron atoms, an unusual umbrella-like structure appears. We calculated the binding energy as well as other energies to study cluster stability. We calculated the ionization energy, electron affinity, and the HOMO–LUMO gaps. In addition, we used the adaptive natural density partitioning program to perform bond analysis so that we have a comprehensive understanding of the bonding. In order to have a suitable connection with the experiment, we simulated the infrared and photoelectron spectra. |
| first_indexed | 2024-03-09T17:10:14Z |
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| institution | Directory Open Access Journal |
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| language | English |
| last_indexed | 2024-03-09T17:10:14Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Condensed Matter |
| spelling | doaj.art-5a7534181d1f45a8b06388bdcb698db72023-11-24T14:07:53ZengMDPI AGCondensed Matter2410-38962022-11-01746610.3390/condmat7040066Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8)Qing-Shan Li0Bingyi Song1Limei Wen2Li-Ming Yang3Eric Ganz4Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaKey Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaKey Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaKey Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaSchool of Physics and Astronomy, University of Minnesota, 116 Church St. SE, Minneapolis, MN 55455, USAThis paper reports the computational study of phosphorus-doped boron clusters PB<sub>n</sub>/<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8). First, a global search and optimization of these clusters were performed to determine the stable structures. We used density functional theory (DFT) methods and ab initio calculations to study the stability of the atomic clusters and to explore the arrangement of stable structures. We found that the lowest energy structures of the smaller phosphorus-doped boron clusters tend to form planar or quasi-planar structures. As additional boron atoms are added to the smallest structures, the boron atoms expand in a zigzag arrangement or in a net-like manner, and the phosphorus atom is arranged on the periphery. For larger structures with seven or eight boron atoms, an unusual umbrella-like structure appears. We calculated the binding energy as well as other energies to study cluster stability. We calculated the ionization energy, electron affinity, and the HOMO–LUMO gaps. In addition, we used the adaptive natural density partitioning program to perform bond analysis so that we have a comprehensive understanding of the bonding. In order to have a suitable connection with the experiment, we simulated the infrared and photoelectron spectra.https://www.mdpi.com/2410-3896/7/4/66phosphorus-doped boron clustershypercoordinateAdNDPdensity functional theoryDFTab initio calculations |
| spellingShingle | Qing-Shan Li Bingyi Song Limei Wen Li-Ming Yang Eric Ganz Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8) Condensed Matter phosphorus-doped boron clusters hypercoordinate AdNDP density functional theory DFT ab initio calculations |
| title | Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8) |
| title_full | Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8) |
| title_fullStr | Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8) |
| title_full_unstemmed | Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8) |
| title_short | Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8) |
| title_sort | elucidation of structures electronic properties and chemical bonding of monophosphorus substituted boron clusters in neutral negative and positively charged pb sub n sub inline formula math display inline semantics msubsup mrow mi mathvariant normal p mi mi mathvariant normal b mi mrow mi mathvariant normal n mi mo mo msubsup semantics math inline formula inline formula math display inline semantics msubsup mrow mi mathvariant normal p mi mi mathvariant normal b mi mrow mi mathvariant normal n mi mo mo msubsup semantics math inline formula n 4 8 |
| topic | phosphorus-doped boron clusters hypercoordinate AdNDP density functional theory DFT ab initio calculations |
| url | https://www.mdpi.com/2410-3896/7/4/66 |
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