Structure and electronic properties of Na2O2/NaClO4(001), K2O/KClO3(001) systems
Within a slab model the systems of oxygen-containing compounds are investigated. The geometry and the electronic structure are determined for Na 2 O 2 /NaClO 4 (001), K 2 O/KClO 3 (001) systems using the CRYSTAL09 program package. Parameters of the atomic structure, bond populations, atomic charges,...
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| Veröffentlicht in: | Journal of structural chemistry 2015-03, Vol.56 (2), p.203-208 |
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| container_end_page | 208 |
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| container_issue | 2 |
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| container_title | Journal of structural chemistry |
| container_volume | 56 |
| creator | Korabel’nikov, D. V. Zhuravlev, Yu. N. |
| description | Within a slab model the systems of oxygen-containing compounds are investigated. The geometry and the electronic structure are determined for Na
2
O
2
/NaClO
4
(001), K
2
O/KClO
3
(001) systems using the CRYSTAL09 program package. Parameters of the atomic structure, bond populations, atomic charges, energy distributions, and interaction energies are calculated. It is found that when an oxide and peroxide nanolayer is adsorbed, the bond significantly weakens in chlorate and perchlorate anions. |
| doi_str_mv | 10.1134/S0022476615020018 |
| format | Article |
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2
O
2
/NaClO
4
(001), K
2
O/KClO
3
(001) systems using the CRYSTAL09 program package. Parameters of the atomic structure, bond populations, atomic charges, energy distributions, and interaction energies are calculated. It is found that when an oxide and peroxide nanolayer is adsorbed, the bond significantly weakens in chlorate and perchlorate anions.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476615020018</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Atomic ; Atomic/Molecular Structure and Spectra ; Chemistry ; Chemistry and Materials Science ; Inorganic Chemistry ; Molecular ; Optical and Plasma Physics ; Physical Chemistry ; Solid State Physics</subject><ispartof>Journal of structural chemistry, 2015-03, Vol.56 (2), p.203-208</ispartof><rights>Pleiades Publishing, Ltd. 2015</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c288t-5acf2223afbd0f2696d4a9e23423d86e3679e8d7df5ce11eba7dc7c446b438d3</citedby><cites>FETCH-LOGICAL-c288t-5acf2223afbd0f2696d4a9e23423d86e3679e8d7df5ce11eba7dc7c446b438d3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0022476615020018$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0022476615020018$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27923,27924,41487,42556,51318</link.rule.ids></links><search><creatorcontrib>Korabel’nikov, D. V.</creatorcontrib><creatorcontrib>Zhuravlev, Yu. N.</creatorcontrib><title>Structure and electronic properties of Na2O2/NaClO4(001), K2O/KClO3(001) systems</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>Within a slab model the systems of oxygen-containing compounds are investigated. The geometry and the electronic structure are determined for Na
2
O
2
/NaClO
4
(001), K
2
O/KClO
3
(001) systems using the CRYSTAL09 program package. Parameters of the atomic structure, bond populations, atomic charges, energy distributions, and interaction energies are calculated. It is found that when an oxide and peroxide nanolayer is adsorbed, the bond significantly weakens in chlorate and perchlorate anions.</description><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Inorganic Chemistry</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Solid State Physics</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNp9kEFLAzEUhIMoWKs_wFuOCq5NXrJJ9ijFqrR0hfa-ZJMXaWl3S7I99N-7a70Jnh7DzDc8hpB7zp45F3KyYgxAaqV4zoAxbi7IiOdaZEbr4pKMBjsb_Gtyk9KWMVaYQo3I56qLR9cdI1LbeIo7dF1sm42jh9geMHYbTLQNdGmhhMnSTnelfOj7H5_oHMrJvNfiR9N0Sh3u0y25CnaX8O73jsl69rqevmeL8u1j-rLIHBjTZbl1AQCEDbVnAVShvLQFgpAgvFEolC7QeO1D7pBzrK32TjspVS2F8WJM-LnWxTaliKE6xM3exlPFWTUsUv1ZpGfgzKQ-23xhrLbtMTb9l_9A3zRwX9s</recordid><startdate>20150301</startdate><enddate>20150301</enddate><creator>Korabel’nikov, D. V.</creator><creator>Zhuravlev, Yu. N.</creator><general>Pleiades Publishing</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20150301</creationdate><title>Structure and electronic properties of Na2O2/NaClO4(001), K2O/KClO3(001) systems</title><author>Korabel’nikov, D. V. ; Zhuravlev, Yu. N.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c288t-5acf2223afbd0f2696d4a9e23423d86e3679e8d7df5ce11eba7dc7c446b438d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Inorganic Chemistry</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Physical Chemistry</topic><topic>Solid State Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Korabel’nikov, D. V.</creatorcontrib><creatorcontrib>Zhuravlev, Yu. N.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Korabel’nikov, D. V.</au><au>Zhuravlev, Yu. N.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structure and electronic properties of Na2O2/NaClO4(001), K2O/KClO3(001) systems</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2015-03-01</date><risdate>2015</risdate><volume>56</volume><issue>2</issue><spage>203</spage><epage>208</epage><pages>203-208</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>Within a slab model the systems of oxygen-containing compounds are investigated. The geometry and the electronic structure are determined for Na
2
O
2
/NaClO
4
(001), K
2
O/KClO
3
(001) systems using the CRYSTAL09 program package. Parameters of the atomic structure, bond populations, atomic charges, energy distributions, and interaction energies are calculated. It is found that when an oxide and peroxide nanolayer is adsorbed, the bond significantly weakens in chlorate and perchlorate anions.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0022476615020018</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
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| ispartof | Journal of structural chemistry, 2015-03, Vol.56 (2), p.203-208 |
| issn | 0022-4766 1573-8779 |
| language | eng |
| recordid | cdi_crossref_primary_10_1134_S0022476615020018 |
| source | SpringerLink Journals - AutoHoldings |
| subjects | Atomic Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Inorganic Chemistry Molecular Optical and Plasma Physics Physical Chemistry Solid State Physics |
| title | Structure and electronic properties of Na2O2/NaClO4(001), K2O/KClO3(001) systems |
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