NO adsorption studies on silicene nanosheet: DFT investigation
•The adsorption characteristics of NO on silicene nanosheets are studied using density functional theory.•The NO adsorption characteristics are studied in pristine, Al and P substituted silicene nanosheet.•NO adsorption properties depend on adsorbed energy, HOMO-LUMO gap and Mulliken charge transfer...
Gespeichert in:
| Veröffentlicht in: | Applied surface science 2015-10, Vol.351, p.662-672 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 672 |
|---|---|
| container_issue | |
| container_start_page | 662 |
| container_title | Applied surface science |
| container_volume | 351 |
| creator | Chandiramouli, R. Srivastava, Anurag Nagarajan, V. |
| description | •The adsorption characteristics of NO on silicene nanosheets are studied using density functional theory.•The NO adsorption characteristics are studied in pristine, Al and P substituted silicene nanosheet.•NO adsorption properties depend on adsorbed energy, HOMO-LUMO gap and Mulliken charge transfer.•The substitution of P atoms in silicene nanosheet enhances the NO adsorption properties.
The electronic properties, structural stability and nitric oxide (NO) adsorption characteristics on pristine, Al and P substituted silicene nanosheet are studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of silicene nanostructure is discussed in terms of formation energy. The formation energy, dipole moment, point symmetry, ionization potential and electron affinity of silicene nanosheet are reported. The adsorption characteristics of NO on silicene nanosheet are explored in terms of adsorption energy, energy gap and Mulliken charge transfer. The favorable adsorption site of NO on silicene nanosheet is identified and reported. From the observations, it is inferred that the adsorption characteristics of NO are prominent on pristine and P substituted silicene nanosheet. |
| doi_str_mv | 10.1016/j.apsusc.2015.05.166 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1730081709</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0169433215013070</els_id><sourcerecordid>1730081709</sourcerecordid><originalsourceid>FETCH-LOGICAL-c376t-9c0151617aeda9e8cec9498cc001f9e421ef10c899f53f11b3c4232ac6f88ac33</originalsourceid><addsrcrecordid>eNp9kE9PwzAMxSMEEmPwDTj0yKUlbvon4TAJDQZIE7uMcxRcFzJ1bUlaJL49qcqZky35Pfv5x9g18AQ4FLeHxPR-9JikHPKE5wkUxQlbgCxFnOcyO2WLIFNxJkR6zi68P3AOaZgu2Op1F5nKd64fbNdGfhgrSz6aWttYpJai1rSd_yQa7qKHzT6y7Tf5wX6YyXDJzmrTeLr6q0v2tnncr5_j7e7pZX2_jVGUxRArDMGggNJQZRRJJFSZkoghR60oS4Fq4CiVqnNRA7wLzFKRGixqKQ0KsWQ3897edV9juK-P1iM1jWmpG72GUnAuoeQqSLNZiq7z3lGte2ePxv1o4HrCpQ96xqUnXJrnOuAKttVso_DGtyWnPVpqkSrrCAdddfb_Bb8mknVn</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1730081709</pqid></control><display><type>article</type><title>NO adsorption studies on silicene nanosheet: DFT investigation</title><source>Elsevier ScienceDirect Journals</source><creator>Chandiramouli, R. ; Srivastava, Anurag ; Nagarajan, V.</creator><creatorcontrib>Chandiramouli, R. ; Srivastava, Anurag ; Nagarajan, V.</creatorcontrib><description>•The adsorption characteristics of NO on silicene nanosheets are studied using density functional theory.•The NO adsorption characteristics are studied in pristine, Al and P substituted silicene nanosheet.•NO adsorption properties depend on adsorbed energy, HOMO-LUMO gap and Mulliken charge transfer.•The substitution of P atoms in silicene nanosheet enhances the NO adsorption properties.
The electronic properties, structural stability and nitric oxide (NO) adsorption characteristics on pristine, Al and P substituted silicene nanosheet are studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of silicene nanostructure is discussed in terms of formation energy. The formation energy, dipole moment, point symmetry, ionization potential and electron affinity of silicene nanosheet are reported. The adsorption characteristics of NO on silicene nanosheet are explored in terms of adsorption energy, energy gap and Mulliken charge transfer. The favorable adsorption site of NO on silicene nanosheet is identified and reported. From the observations, it is inferred that the adsorption characteristics of NO are prominent on pristine and P substituted silicene nanosheet.</description><identifier>ISSN: 0169-4332</identifier><identifier>EISSN: 1873-5584</identifier><identifier>DOI: 10.1016/j.apsusc.2015.05.166</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Adsorption ; Dipole moment ; Energy gap ; Energy of formation ; Formations ; HOMO-LUMO ; Mulliken charge ; Nanostructure ; Silicene ; Structural stability ; Surface chemistry</subject><ispartof>Applied surface science, 2015-10, Vol.351, p.662-672</ispartof><rights>2015 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c376t-9c0151617aeda9e8cec9498cc001f9e421ef10c899f53f11b3c4232ac6f88ac33</citedby><cites>FETCH-LOGICAL-c376t-9c0151617aeda9e8cec9498cc001f9e421ef10c899f53f11b3c4232ac6f88ac33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.apsusc.2015.05.166$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3536,27903,27904,45974</link.rule.ids></links><search><creatorcontrib>Chandiramouli, R.</creatorcontrib><creatorcontrib>Srivastava, Anurag</creatorcontrib><creatorcontrib>Nagarajan, V.</creatorcontrib><title>NO adsorption studies on silicene nanosheet: DFT investigation</title><title>Applied surface science</title><description>•The adsorption characteristics of NO on silicene nanosheets are studied using density functional theory.•The NO adsorption characteristics are studied in pristine, Al and P substituted silicene nanosheet.•NO adsorption properties depend on adsorbed energy, HOMO-LUMO gap and Mulliken charge transfer.•The substitution of P atoms in silicene nanosheet enhances the NO adsorption properties.
The electronic properties, structural stability and nitric oxide (NO) adsorption characteristics on pristine, Al and P substituted silicene nanosheet are studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of silicene nanostructure is discussed in terms of formation energy. The formation energy, dipole moment, point symmetry, ionization potential and electron affinity of silicene nanosheet are reported. The adsorption characteristics of NO on silicene nanosheet are explored in terms of adsorption energy, energy gap and Mulliken charge transfer. The favorable adsorption site of NO on silicene nanosheet is identified and reported. From the observations, it is inferred that the adsorption characteristics of NO are prominent on pristine and P substituted silicene nanosheet.</description><subject>Adsorption</subject><subject>Dipole moment</subject><subject>Energy gap</subject><subject>Energy of formation</subject><subject>Formations</subject><subject>HOMO-LUMO</subject><subject>Mulliken charge</subject><subject>Nanostructure</subject><subject>Silicene</subject><subject>Structural stability</subject><subject>Surface chemistry</subject><issn>0169-4332</issn><issn>1873-5584</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNp9kE9PwzAMxSMEEmPwDTj0yKUlbvon4TAJDQZIE7uMcxRcFzJ1bUlaJL49qcqZky35Pfv5x9g18AQ4FLeHxPR-9JikHPKE5wkUxQlbgCxFnOcyO2WLIFNxJkR6zi68P3AOaZgu2Op1F5nKd64fbNdGfhgrSz6aWttYpJai1rSd_yQa7qKHzT6y7Tf5wX6YyXDJzmrTeLr6q0v2tnncr5_j7e7pZX2_jVGUxRArDMGggNJQZRRJJFSZkoghR60oS4Fq4CiVqnNRA7wLzFKRGixqKQ0KsWQ3897edV9juK-P1iM1jWmpG72GUnAuoeQqSLNZiq7z3lGte2ePxv1o4HrCpQ96xqUnXJrnOuAKttVso_DGtyWnPVpqkSrrCAdddfb_Bb8mknVn</recordid><startdate>20151001</startdate><enddate>20151001</enddate><creator>Chandiramouli, R.</creator><creator>Srivastava, Anurag</creator><creator>Nagarajan, V.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20151001</creationdate><title>NO adsorption studies on silicene nanosheet: DFT investigation</title><author>Chandiramouli, R. ; Srivastava, Anurag ; Nagarajan, V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c376t-9c0151617aeda9e8cec9498cc001f9e421ef10c899f53f11b3c4232ac6f88ac33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Adsorption</topic><topic>Dipole moment</topic><topic>Energy gap</topic><topic>Energy of formation</topic><topic>Formations</topic><topic>HOMO-LUMO</topic><topic>Mulliken charge</topic><topic>Nanostructure</topic><topic>Silicene</topic><topic>Structural stability</topic><topic>Surface chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chandiramouli, R.</creatorcontrib><creatorcontrib>Srivastava, Anurag</creatorcontrib><creatorcontrib>Nagarajan, V.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Applied surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chandiramouli, R.</au><au>Srivastava, Anurag</au><au>Nagarajan, V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>NO adsorption studies on silicene nanosheet: DFT investigation</atitle><jtitle>Applied surface science</jtitle><date>2015-10-01</date><risdate>2015</risdate><volume>351</volume><spage>662</spage><epage>672</epage><pages>662-672</pages><issn>0169-4332</issn><eissn>1873-5584</eissn><abstract>•The adsorption characteristics of NO on silicene nanosheets are studied using density functional theory.•The NO adsorption characteristics are studied in pristine, Al and P substituted silicene nanosheet.•NO adsorption properties depend on adsorbed energy, HOMO-LUMO gap and Mulliken charge transfer.•The substitution of P atoms in silicene nanosheet enhances the NO adsorption properties.
The electronic properties, structural stability and nitric oxide (NO) adsorption characteristics on pristine, Al and P substituted silicene nanosheet are studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of silicene nanostructure is discussed in terms of formation energy. The formation energy, dipole moment, point symmetry, ionization potential and electron affinity of silicene nanosheet are reported. The adsorption characteristics of NO on silicene nanosheet are explored in terms of adsorption energy, energy gap and Mulliken charge transfer. The favorable adsorption site of NO on silicene nanosheet is identified and reported. From the observations, it is inferred that the adsorption characteristics of NO are prominent on pristine and P substituted silicene nanosheet.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.apsusc.2015.05.166</doi><tpages>11</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0169-4332 |
| ispartof | Applied surface science, 2015-10, Vol.351, p.662-672 |
| issn | 0169-4332 1873-5584 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1730081709 |
| source | Elsevier ScienceDirect Journals |
| subjects | Adsorption Dipole moment Energy gap Energy of formation Formations HOMO-LUMO Mulliken charge Nanostructure Silicene Structural stability Surface chemistry |
| title | NO adsorption studies on silicene nanosheet: DFT investigation |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-23T06%3A08%3A46IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=NO%20adsorption%20studies%20on%20silicene%20nanosheet:%20DFT%20investigation&rft.jtitle=Applied%20surface%20science&rft.au=Chandiramouli,%20R.&rft.date=2015-10-01&rft.volume=351&rft.spage=662&rft.epage=672&rft.pages=662-672&rft.issn=0169-4332&rft.eissn=1873-5584&rft_id=info:doi/10.1016/j.apsusc.2015.05.166&rft_dat=%3Cproquest_cross%3E1730081709%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1730081709&rft_id=info:pmid/&rft_els_id=S0169433215013070&rfr_iscdi=true |