Dissociation of GaN 2+ and AlN 2+ in APT: Electronic structure and stability in strong DC field
We investigate from a theoretical point of view the stability of AlN and GaN dications produced under high static electric fields like those reached in Atom Probe Tomography (APT) experiments. By means of quantum chemical calculations of the electronic structure of these molecules, we show that thei...
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| Veröffentlicht in: | The Journal of chemical physics 2018-10, Vol.149 (13), p.134310 |
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| creator | Zanuttini, D Vurpillot, F Douady, J Jacquet, E Anglade, P-M Gervais, B |
| description | We investigate from a theoretical point of view the stability of AlN
and GaN
dications produced under high static electric fields like those reached in Atom Probe Tomography (APT) experiments. By means of quantum chemical calculations of the electronic structure of these molecules, we show that their stability is governed by two independent processes. On the one hand, the spin-orbit coupling allows some molecular excited states to dissociate by inter-system crossing. On the other hand, the action of the electric field lowers the potential energy barrier, which ensures the dication stability in standard conditions. We present a detailed example of field emission dynamics in the specific case of the 1
Δ states for a parabolic tip, which captures the essentials of the process by means of a simplified model. We show that the dissociation dynamics of AlN
and GaN
is completely different despite the strong resemblance of their electronic structure. |
| doi_str_mv | 10.1063/1.5036933 |
| format | Article |
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and GaN
dications produced under high static electric fields like those reached in Atom Probe Tomography (APT) experiments. By means of quantum chemical calculations of the electronic structure of these molecules, we show that their stability is governed by two independent processes. On the one hand, the spin-orbit coupling allows some molecular excited states to dissociate by inter-system crossing. On the other hand, the action of the electric field lowers the potential energy barrier, which ensures the dication stability in standard conditions. We present a detailed example of field emission dynamics in the specific case of the 1
Δ states for a parabolic tip, which captures the essentials of the process by means of a simplified model. We show that the dissociation dynamics of AlN
and GaN
is completely different despite the strong resemblance of their electronic structure.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.5036933</identifier><identifier>PMID: 30292191</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Condensed Matter ; Physics</subject><ispartof>The Journal of chemical physics, 2018-10, Vol.149 (13), p.134310</ispartof><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0003-0707-550X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30292191$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://hal.science/hal-03345818$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Zanuttini, D</creatorcontrib><creatorcontrib>Vurpillot, F</creatorcontrib><creatorcontrib>Douady, J</creatorcontrib><creatorcontrib>Jacquet, E</creatorcontrib><creatorcontrib>Anglade, P-M</creatorcontrib><creatorcontrib>Gervais, B</creatorcontrib><title>Dissociation of GaN 2+ and AlN 2+ in APT: Electronic structure and stability in strong DC field</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>We investigate from a theoretical point of view the stability of AlN
and GaN
dications produced under high static electric fields like those reached in Atom Probe Tomography (APT) experiments. By means of quantum chemical calculations of the electronic structure of these molecules, we show that their stability is governed by two independent processes. On the one hand, the spin-orbit coupling allows some molecular excited states to dissociate by inter-system crossing. On the other hand, the action of the electric field lowers the potential energy barrier, which ensures the dication stability in standard conditions. We present a detailed example of field emission dynamics in the specific case of the 1
Δ states for a parabolic tip, which captures the essentials of the process by means of a simplified model. We show that the dissociation dynamics of AlN
and GaN
is completely different despite the strong resemblance of their electronic structure.</description><subject>Condensed Matter</subject><subject>Physics</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNo90M1OwkAUBeCJ0QiiC1_AzNaY4p25naHjrikIJkRdsG-m8yNjSks6xYS3V0Bd3ZOTL2dxCbllMGYg8ZGNBaBUiGdkyCBTyUQqOCdDAM4SJUEOyFWMnwDAJjy9JAMErjhTbEjKaYixNUH3oW1o6-lcv1L-QHVjaV4fY2ho_r56orPamb5rm2Bo7Lud6XedO7rY6yrUod8faDyQDzotqA-uttfkwus6upvfOyKr59mqWCTLt_lLkS-TtZiwxFhjnUOvmKh05Zg1pkq1Q546pwRyg6l1QjLUlfHKCyM5cpmC15kzTnkckfvT7FrX5bYLG93ty1aHcpEvy0MHiKnIWPbFfuzdyW531cbZf_73FPwGYSZg_w</recordid><startdate>20181007</startdate><enddate>20181007</enddate><creator>Zanuttini, D</creator><creator>Vurpillot, F</creator><creator>Douady, J</creator><creator>Jacquet, E</creator><creator>Anglade, P-M</creator><creator>Gervais, B</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0003-0707-550X</orcidid></search><sort><creationdate>20181007</creationdate><title>Dissociation of GaN 2+ and AlN 2+ in APT: Electronic structure and stability in strong DC field</title><author>Zanuttini, D ; Vurpillot, F ; Douady, J ; Jacquet, E ; Anglade, P-M ; Gervais, B</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-h571-cdcdee3f915babe1dccb4ae324ee9532c34de5613abcf9f5c6232640fa8ece9f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Condensed Matter</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zanuttini, D</creatorcontrib><creatorcontrib>Vurpillot, F</creatorcontrib><creatorcontrib>Douady, J</creatorcontrib><creatorcontrib>Jacquet, E</creatorcontrib><creatorcontrib>Anglade, P-M</creatorcontrib><creatorcontrib>Gervais, B</creatorcontrib><collection>PubMed</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zanuttini, D</au><au>Vurpillot, F</au><au>Douady, J</au><au>Jacquet, E</au><au>Anglade, P-M</au><au>Gervais, B</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dissociation of GaN 2+ and AlN 2+ in APT: Electronic structure and stability in strong DC field</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2018-10-07</date><risdate>2018</risdate><volume>149</volume><issue>13</issue><spage>134310</spage><pages>134310-</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>We investigate from a theoretical point of view the stability of AlN
and GaN
dications produced under high static electric fields like those reached in Atom Probe Tomography (APT) experiments. By means of quantum chemical calculations of the electronic structure of these molecules, we show that their stability is governed by two independent processes. On the one hand, the spin-orbit coupling allows some molecular excited states to dissociate by inter-system crossing. On the other hand, the action of the electric field lowers the potential energy barrier, which ensures the dication stability in standard conditions. We present a detailed example of field emission dynamics in the specific case of the 1
Δ states for a parabolic tip, which captures the essentials of the process by means of a simplified model. We show that the dissociation dynamics of AlN
and GaN
is completely different despite the strong resemblance of their electronic structure.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>30292191</pmid><doi>10.1063/1.5036933</doi><orcidid>https://orcid.org/0000-0003-0707-550X</orcidid></addata></record> |
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| ispartof | The Journal of chemical physics, 2018-10, Vol.149 (13), p.134310 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_hal_primary_oai_HAL_hal_03345818v1 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Condensed Matter Physics |
| title | Dissociation of GaN 2+ and AlN 2+ in APT: Electronic structure and stability in strong DC field |
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