Magnetic structure variation in manganese-oxide clusters
Negative-ion photoelectron spectroscopy and ab initio simulations are used to study the variation in magnetic structure in Mn x O y ( x = 3, 4; y = 1, 2) clusters. The ferrimagnetic and antiferromagnetic ground-state structures of Mn x O y are 0.16-1.20 eV lower in energy than their ferromagnetic is...
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| Veröffentlicht in: | The Journal of chemical physics 2012-04, Vol.136 (13), p.134315-134315-6 |
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| container_title | The Journal of chemical physics |
| container_volume | 136 |
| creator | Williams, Kristen S. Hooper, Joseph P. Horn, Jillian M. Lightstone, James M. Wang, Haopeng Ko, Yeon Jae Bowen, Kit H. |
| description | Negative-ion photoelectron spectroscopy and
ab initio
simulations are used to study the variation in magnetic structure in Mn
x
O
y
(
x
= 3, 4;
y
= 1, 2) clusters. The ferrimagnetic and antiferromagnetic ground-state structures of Mn
x
O
y
are 0.16-1.20 eV lower in energy than their ferromagnetic isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin ordering of bare Mn
3
and Mn
4
. Each cluster has a preferred overall magnetic moment, and no evidence is seen of competing states with different spin multiplicities. However, non-degenerate isomags, which possess the same spin multiplicity but different arrangements of local moments, do contribute additional features and peak broadening in the photoelectron spectra. Proper accounting for all possible isomags is shown to be critical for accurate computational prediction of the spectra. |
| doi_str_mv | 10.1063/1.3698279 |
| format | Article |
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ab initio
simulations are used to study the variation in magnetic structure in Mn
x
O
y
(
x
= 3, 4;
y
= 1, 2) clusters. The ferrimagnetic and antiferromagnetic ground-state structures of Mn
x
O
y
are 0.16-1.20 eV lower in energy than their ferromagnetic isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin ordering of bare Mn
3
and Mn
4
. Each cluster has a preferred overall magnetic moment, and no evidence is seen of competing states with different spin multiplicities. However, non-degenerate isomags, which possess the same spin multiplicity but different arrangements of local moments, do contribute additional features and peak broadening in the photoelectron spectra. Proper accounting for all possible isomags is shown to be critical for accurate computational prediction of the spectra.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3698279</identifier><identifier>PMID: 22482560</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2012-04, Vol.136 (13), p.134315-134315-6</ispartof><rights>2012 American Institute of Physics</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c374t-85e6244bec6adabd5e2b24078ffee2575e0f176f9c1b0cc38ec4e89719ddd39b3</citedby><cites>FETCH-LOGICAL-c374t-85e6244bec6adabd5e2b24078ffee2575e0f176f9c1b0cc38ec4e89719ddd39b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,794,1559,4512,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22482560$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Williams, Kristen S.</creatorcontrib><creatorcontrib>Hooper, Joseph P.</creatorcontrib><creatorcontrib>Horn, Jillian M.</creatorcontrib><creatorcontrib>Lightstone, James M.</creatorcontrib><creatorcontrib>Wang, Haopeng</creatorcontrib><creatorcontrib>Ko, Yeon Jae</creatorcontrib><creatorcontrib>Bowen, Kit H.</creatorcontrib><title>Magnetic structure variation in manganese-oxide clusters</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Negative-ion photoelectron spectroscopy and
ab initio
simulations are used to study the variation in magnetic structure in Mn
x
O
y
(
x
= 3, 4;
y
= 1, 2) clusters. The ferrimagnetic and antiferromagnetic ground-state structures of Mn
x
O
y
are 0.16-1.20 eV lower in energy than their ferromagnetic isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin ordering of bare Mn
3
and Mn
4
. Each cluster has a preferred overall magnetic moment, and no evidence is seen of competing states with different spin multiplicities. However, non-degenerate isomags, which possess the same spin multiplicity but different arrangements of local moments, do contribute additional features and peak broadening in the photoelectron spectra. Proper accounting for all possible isomags is shown to be critical for accurate computational prediction of the spectra.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNp10DtPwzAUhmELgWgpDPwBlA0xpBzbiS8LEqq4SUUsMFuOc1IZ5VLspIJ_T6AtG9NZXn06egg5pzCnIPg1nXOhFZP6gEwpKJ1KoeGQTAEYTbUAMSEnMb4DAJUsOyYTxjLFcgFTop7tqsXeuyT2YXD9EDDZ2OBt77s28W3S2HZlW4yYdp--xMTVQ-wxxFNyVNk64tnuzsjb_d3r4jFdvjw8LW6XqeMy61OVo2BZVqATtrRFmSMrWAZSVRUiy2WOUFEpKu1oAc5xhS5DpSXVZVlyXfAZudzurkP3MWDsTeOjw7oen-qGaLTmFJhQaiyvtqULXYwBK7MOvrHhy1AwP06Gmp3T2F7sVoeiwfKv3MOMwc02iM73vxj_r-0JzR-h2fBveTN4rQ</recordid><startdate>20120407</startdate><enddate>20120407</enddate><creator>Williams, Kristen S.</creator><creator>Hooper, Joseph P.</creator><creator>Horn, Jillian M.</creator><creator>Lightstone, James M.</creator><creator>Wang, Haopeng</creator><creator>Ko, Yeon Jae</creator><creator>Bowen, Kit H.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20120407</creationdate><title>Magnetic structure variation in manganese-oxide clusters</title><author>Williams, Kristen S. ; Hooper, Joseph P. ; Horn, Jillian M. ; Lightstone, James M. ; Wang, Haopeng ; Ko, Yeon Jae ; Bowen, Kit H.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c374t-85e6244bec6adabd5e2b24078ffee2575e0f176f9c1b0cc38ec4e89719ddd39b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Williams, Kristen S.</creatorcontrib><creatorcontrib>Hooper, Joseph P.</creatorcontrib><creatorcontrib>Horn, Jillian M.</creatorcontrib><creatorcontrib>Lightstone, James M.</creatorcontrib><creatorcontrib>Wang, Haopeng</creatorcontrib><creatorcontrib>Ko, Yeon Jae</creatorcontrib><creatorcontrib>Bowen, Kit H.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Williams, Kristen S.</au><au>Hooper, Joseph P.</au><au>Horn, Jillian M.</au><au>Lightstone, James M.</au><au>Wang, Haopeng</au><au>Ko, Yeon Jae</au><au>Bowen, Kit H.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Magnetic structure variation in manganese-oxide clusters</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2012-04-07</date><risdate>2012</risdate><volume>136</volume><issue>13</issue><spage>134315</spage><epage>134315-6</epage><pages>134315-134315-6</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Negative-ion photoelectron spectroscopy and
ab initio
simulations are used to study the variation in magnetic structure in Mn
x
O
y
(
x
= 3, 4;
y
= 1, 2) clusters. The ferrimagnetic and antiferromagnetic ground-state structures of Mn
x
O
y
are 0.16-1.20 eV lower in energy than their ferromagnetic isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin ordering of bare Mn
3
and Mn
4
. Each cluster has a preferred overall magnetic moment, and no evidence is seen of competing states with different spin multiplicities. However, non-degenerate isomags, which possess the same spin multiplicity but different arrangements of local moments, do contribute additional features and peak broadening in the photoelectron spectra. Proper accounting for all possible isomags is shown to be critical for accurate computational prediction of the spectra.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>22482560</pmid><doi>10.1063/1.3698279</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | The Journal of chemical physics, 2012-04, Vol.136 (13), p.134315-134315-6 |
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| language | eng |
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| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| title | Magnetic structure variation in manganese-oxide clusters |
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