{"title":"吸附和嵌入 NH3 的 NiBm-1Nm(m = 48、72 和 96)管状团簇的结构、稳定性和电子特性","authors":"Jia-cong Li, Zhi Li, Zhen Zhao","doi":"10.1007/s11164-024-05341-2","DOIUrl":null,"url":null,"abstract":"<div><p>The structures, stability and electronic properties of the Ni-doped boron nitride tubular clusters (NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub>), NH<sub>3</sub> adsorption on the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> (NH<sub>3</sub>NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub>) and NH<sub>3</sub> embedded into the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> (NH<sub>3</sub>@NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub>) (<i>m</i> = 48, 72 and 96) clusters have been investigated by using density functional theory. The results reveal that the diameters of the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters have almost no effect on the NH<sub>3</sub> adsorption. The diameter of the NiB<sub>47</sub>N<sub>48</sub> clusters is small enough to accommodate the NH<sub>3</sub> molecules, and the appropriate diameter of the NiB<sub>71</sub>N<sub>72</sub> clusters occurs to embed the NH<sub>3</sub> molecules. The NH<sub>3</sub> molecules prefer to adsorb on rather than embed into the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters. The charge transfer between the NH<sub>3</sub> molecules and the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters is limit, in the range of 0.002–0.221 |<i>e</i>|. The adsorption between the NH<sub>3</sub> molecules and the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters is chemical process. In a word, the curvature effects of the Ni-doped boron nitride nanotubes with various diameters on NH<sub>3</sub> adsorption are restrict.</p></div>","PeriodicalId":753,"journal":{"name":"Research on Chemical Intermediates","volume":"50 8","pages":"3963 - 3980"},"PeriodicalIF":2.8000,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structures, stability and electronic properties of the NH3 adsorbed and embedded NiBm−1Nm (m = 48, 72 and 96) tubular clusters\",\"authors\":\"Jia-cong Li, Zhi Li, Zhen Zhao\",\"doi\":\"10.1007/s11164-024-05341-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The structures, stability and electronic properties of the Ni-doped boron nitride tubular clusters (NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub>), NH<sub>3</sub> adsorption on the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> (NH<sub>3</sub>NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub>) and NH<sub>3</sub> embedded into the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> (NH<sub>3</sub>@NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub>) (<i>m</i> = 48, 72 and 96) clusters have been investigated by using density functional theory. The results reveal that the diameters of the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters have almost no effect on the NH<sub>3</sub> adsorption. The diameter of the NiB<sub>47</sub>N<sub>48</sub> clusters is small enough to accommodate the NH<sub>3</sub> molecules, and the appropriate diameter of the NiB<sub>71</sub>N<sub>72</sub> clusters occurs to embed the NH<sub>3</sub> molecules. The NH<sub>3</sub> molecules prefer to adsorb on rather than embed into the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters. The charge transfer between the NH<sub>3</sub> molecules and the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters is limit, in the range of 0.002–0.221 |<i>e</i>|. The adsorption between the NH<sub>3</sub> molecules and the NiB<sub><i>m</i>−1</sub>N<sub><i>m</i></sub> clusters is chemical process. In a word, the curvature effects of the Ni-doped boron nitride nanotubes with various diameters on NH<sub>3</sub> adsorption are restrict.</p></div>\",\"PeriodicalId\":753,\"journal\":{\"name\":\"Research on Chemical Intermediates\",\"volume\":\"50 8\",\"pages\":\"3963 - 3980\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-07-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Research on Chemical Intermediates\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11164-024-05341-2\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Research on Chemical Intermediates","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11164-024-05341-2","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Structures, stability and electronic properties of the NH3 adsorbed and embedded NiBm−1Nm (m = 48, 72 and 96) tubular clusters
The structures, stability and electronic properties of the Ni-doped boron nitride tubular clusters (NiBm−1Nm), NH3 adsorption on the NiBm−1Nm (NH3NiBm−1Nm) and NH3 embedded into the NiBm−1Nm (NH3@NiBm−1Nm) (m = 48, 72 and 96) clusters have been investigated by using density functional theory. The results reveal that the diameters of the NiBm−1Nm clusters have almost no effect on the NH3 adsorption. The diameter of the NiB47N48 clusters is small enough to accommodate the NH3 molecules, and the appropriate diameter of the NiB71N72 clusters occurs to embed the NH3 molecules. The NH3 molecules prefer to adsorb on rather than embed into the NiBm−1Nm clusters. The charge transfer between the NH3 molecules and the NiBm−1Nm clusters is limit, in the range of 0.002–0.221 |e|. The adsorption between the NH3 molecules and the NiBm−1Nm clusters is chemical process. In a word, the curvature effects of the Ni-doped boron nitride nanotubes with various diameters on NH3 adsorption are restrict.
期刊介绍:
Research on Chemical Intermediates publishes current research articles and concise dynamic reviews on the properties, structures and reactivities of intermediate species in all the various domains of chemistry.
The journal also contains articles in related disciplines such as spectroscopy, molecular biology and biochemistry, atmospheric and environmental sciences, catalysis, photochemistry and photophysics. In addition, special issues dedicated to specific topics in the field are regularly published.