Please wait, while we are loading the content...
Please wait, while we are loading the content...
| Content Provider | frontiers |
|---|---|
| Author | Li, Liu-Kun Ma, Yan-Qiu Li, Kang-Ning Xie, Wen-Li Huang, Bin |
| Abstract | In this study, the adsorption of gases (CH4, CO, H2, NH3 and NO) onto Al12Si12 nanocages was theoretically investigated using density functional theory. For each type of gas molecule, two different adsorption sites above the Al and Si atoms on the cluster surface were explored. We performed geometry optimization on both the pure nanocage and nanocages after gas adsorption and calculated their adsorption energies and electronic properties. The geometric structure of the complexes changed slightly following gas adsorption. We show that these adsorption processes were physical ones and observed that NO adsorbed onto Al12Si12 had the strongest adsorption stability. The Eg (energy band gap) value of the Al12Si12 nanocage was 1.38 eV, indicating that it possesses semiconductor properties. The Eg values of the complexes formed after gas adsorption were all lower than that of the pure nanocage, with the NH3–Si complex showing the greatest decrease in Eg. Additionally, the highest occupied molecular orbital and the lowest unoccupied molecular orbital were analyzed according to Mulliken charge transfer theory. Interaction with various gases was found to remarkably decrease the Eg of the pure nanocage. The electronic properties of the nanocage were strongly affected by interaction with various gases. The Eg value of the complexes decreased due to the electron transfer between the gas molecule and the nanocage. The density of states of the gas adsorption complexes were also analyzed, and the results showed that the Eg of the complexes decreased due to changes in the 3p orbital of the Si atom. This study theoretically devised novel multifunctional nanostructures through the adsorption of various gases onto pure nanocages, and the findings indicate the promise of these structures for use in electronic devices. |
| ISSN | 22962646 |
| DOI | 10.3389/fchem.2023.1143951 |
| Volume Number | 11 |
| Journal | Frontiers in Chemistry |
| Language | English |
| Publisher Date | 2023-02-16 |
| Access Restriction | Open |
| Subject Keyword | Al12Si12 Electronic properties Equilibrium geometries Nanocage Stability |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
National Digital Library of India (NDLI) is a virtual repository of learning resources which is not just a repository with search/browse facilities but provides a host of services for the learner community. It is sponsored and mentored by Ministry of Education, Government of India, through its National Mission on Education through Information and Communication Technology (NMEICT). Filtered and federated searching is employed to facilitate focused searching so that learners can find the right resource with least effort and in minimum time. NDLI provides user group-specific services such as Examination Preparatory for School and College students and job aspirants. Services for Researchers and general learners are also provided. NDLI is designed to hold content of any language and provides interface support for 10 most widely used Indian languages. It is built to provide support for all academic levels including researchers and life-long learners, all disciplines, all popular forms of access devices and differently-abled learners. It is designed to enable people to learn and prepare from best practices from all over the world and to facilitate researchers to perform inter-linked exploration from multiple sources. It is developed, operated and maintained from Indian Institute of Technology Kharagpur.
Learn more about this project from here.
NDLI is a conglomeration of freely available or institutionally contributed or donated or publisher managed contents. Almost all these contents are hosted and accessed from respective sources. The responsibility for authenticity, relevance, completeness, accuracy, reliability and suitability of these contents rests with the respective organization and NDLI has no responsibility or liability for these. Every effort is made to keep the NDLI portal up and running smoothly unless there are some unavoidable technical issues.
Ministry of Education, through its National Mission on Education through Information and Communication Technology (NMEICT), has sponsored and funded the National Digital Library of India (NDLI) project.
| Sl. | Authority | Responsibilities | Communication Details |
|---|---|---|---|
| 1 | Ministry of Education (GoI), Department of Higher Education |
Sanctioning Authority | https://www.education.gov.in/ict-initiatives |
| 2 | Indian Institute of Technology Kharagpur | Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project | https://www.iitkgp.ac.in |
| 3 | National Digital Library of India Office, Indian Institute of Technology Kharagpur | The administrative and infrastructural headquarters of the project | Dr. B. Sutradhar bsutra@ndl.gov.in |
| 4 | Project PI / Joint PI | Principal Investigator and Joint Principal Investigators of the project |
Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon |
| 5 | Website/Portal (Helpdesk) | Queries regarding NDLI and its services | support@ndl.gov.in |
| 6 | Contents and Copyright Issues | Queries related to content curation and copyright issues | content@ndl.gov.in |
| 7 | National Digital Library of India Club (NDLI Club) | Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach | clubsupport@ndl.gov.in |
| 8 | Digital Preservation Centre (DPC) | Assistance with digitizing and archiving copyright-free printed books | dpc@ndl.gov.in |
| 9 | IDR Setup or Support | Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops | idr@ndl.gov.in |
|
Loading...
|