Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters
Abstract The structural, electronic, and magnetic properties of Ag n V (n = 1–12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy AgnV clusters favors the most highly coordinated loc...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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SpringerOpen
2017-12-01
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| Series: | Nanoscale Research Letters |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s11671-017-2394-0 |
| _version_ | 1797709894931972096 |
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| author | Ran Xiong Dong Die Lu Xiao Yong-Gen Xu Xu-Ying Shen |
| author_facet | Ran Xiong Dong Die Lu Xiao Yong-Gen Xu Xu-Ying Shen |
| author_sort | Ran Xiong |
| collection | DOAJ |
| description | Abstract The structural, electronic, and magnetic properties of Ag n V (n = 1–12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy AgnV clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag n + 1 (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag n V (n = 1–12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag2 excepted. The most possible dissociation channels are Ag n V = Ag + Ag n − 1V for n = 1 and 4–12 and Ag n V = Ag2 + Ag n − 2V for n = 2 and 3. The energy gap of Ag n V cluster with odd n is much smaller than that of Ag n + 1 cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag n V cluster mostly comes from V atom and varies from 1 to 5 μ B. The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment. |
| first_indexed | 2024-03-12T06:43:31Z |
| format | Article |
| id | doaj.art-b4b40fd1afd146beb32a6424ae272451 |
| institution | Directory Open Access Journal |
| issn | 1931-7573 1556-276X |
| language | English |
| last_indexed | 2024-03-12T06:43:31Z |
| publishDate | 2017-12-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Nanoscale Research Letters |
| spelling | doaj.art-b4b40fd1afd146beb32a6424ae2724512023-09-03T00:47:38ZengSpringerOpenNanoscale Research Letters1931-75731556-276X2017-12-0112111210.1186/s11671-017-2394-0Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) ClustersRan Xiong0Dong Die1Lu Xiao2Yong-Gen Xu3Xu-Ying Shen4School of Science, Xihua UniversitySchool of Science, Xihua UniversitySchool of Science, Xihua UniversitySchool of Science, Xihua UniversitySchool of Science, Xihua UniversityAbstract The structural, electronic, and magnetic properties of Ag n V (n = 1–12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy AgnV clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag n + 1 (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag n V (n = 1–12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag2 excepted. The most possible dissociation channels are Ag n V = Ag + Ag n − 1V for n = 1 and 4–12 and Ag n V = Ag2 + Ag n − 2V for n = 2 and 3. The energy gap of Ag n V cluster with odd n is much smaller than that of Ag n + 1 cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag n V cluster mostly comes from V atom and varies from 1 to 5 μ B. The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment.http://link.springer.com/article/10.1186/s11671-017-2394-0Ag n V clusterGrowth behaviorSpectrumElectronic and magnetic property |
| spellingShingle | Ran Xiong Dong Die Lu Xiao Yong-Gen Xu Xu-Ying Shen Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters Nanoscale Research Letters Ag n V cluster Growth behavior Spectrum Electronic and magnetic property |
| title | Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters |
| title_full | Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters |
| title_fullStr | Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters |
| title_full_unstemmed | Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters |
| title_short | Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters |
| title_sort | probing the structural electronic and magnetic properties of ag n v n 1 12 clusters |
| topic | Ag n V cluster Growth behavior Spectrum Electronic and magnetic property |
| url | http://link.springer.com/article/10.1186/s11671-017-2394-0 |
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