Study of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density
The interaction of a CO molecule with the Fe(100) surface is analyzed by the topology of the Laplacian of the electronic charge density −∇ 2 ρ. This analysis shows that the atomic graph of the top atoms of the Fe(100) surface is a cube that exposes a face, F top, with a “hole” of charge or (3,+1) cr...
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| Veröffentlicht in: | Surface science 1998-05, Vol.405 (2), p.L532-L541 |
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| creator | Aray, Y Rodriguez, J |
| description | The interaction of a CO molecule with the Fe(100) surface is analyzed by the topology of the Laplacian of the electronic charge density −∇
2
ρ. This analysis shows that the atomic graph of the top atoms of the Fe(100) surface is a cube that exposes a face,
F
top, with a “hole” of charge or (3,+1) critical point of −∇
2
ρ, whereas the corresponding graph for the second layer atoms is an octahedron that exhibits a vertex,
V
sec, protruding above the Fe(100) surface, with a “peak” of charge or (3,−3) critical point of −∇
2
ρ. Atomic graphs determined for the CO molecule show that the carbon atom has a non-bonded vertex,
C
Vnb, and a torus,
C
torus, of charge depletion perpendicular to the C–O bond direction. As the CO molecule approaches the surface, electron transfer towards the tilted CO in turn induces two non-bonded critical points,
O
Vnb, on the O atom. In accordance with experimental and theoretical results, the topological theory of the Laplacian suggests that the preferred pathway for CO dissociation corresponds to the tilted orientation on the surface, in which the attractive interaction
C
torus–
V
sec is enhanced by the interaction of the two
O
Vnb with the
F
top on two Fe top atoms of the (100) surface. |
| doi_str_mv | 10.1016/S0039-6028(98)00147-2 |
| format | Article |
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2
ρ. This analysis shows that the atomic graph of the top atoms of the Fe(100) surface is a cube that exposes a face,
F
top, with a “hole” of charge or (3,+1) critical point of −∇
2
ρ, whereas the corresponding graph for the second layer atoms is an octahedron that exhibits a vertex,
V
sec, protruding above the Fe(100) surface, with a “peak” of charge or (3,−3) critical point of −∇
2
ρ. Atomic graphs determined for the CO molecule show that the carbon atom has a non-bonded vertex,
C
Vnb, and a torus,
C
torus, of charge depletion perpendicular to the C–O bond direction. As the CO molecule approaches the surface, electron transfer towards the tilted CO in turn induces two non-bonded critical points,
O
Vnb, on the O atom. In accordance with experimental and theoretical results, the topological theory of the Laplacian suggests that the preferred pathway for CO dissociation corresponds to the tilted orientation on the surface, in which the attractive interaction
C
torus–
V
sec is enhanced by the interaction of the two
O
Vnb with the
F
top on two Fe top atoms of the (100) surface.</description><identifier>ISSN: 0039-6028</identifier><identifier>EISSN: 1879-2758</identifier><identifier>DOI: 10.1016/S0039-6028(98)00147-2</identifier><identifier>CODEN: SUSCAS</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>Atomic graphs ; Carbon monoxide ; Chemisorption ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Density functional theory ; Density functional theory, local density approximation ; Electron states ; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures ; Exact sciences and technology ; Fe surface ; Impurity and defect levels; energy states of adsorbed species ; Laplacian of the electronic density ; Physics ; Solid-fluid interfaces ; Surface and interface electron states ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) ; Theories and models of many electron systems</subject><ispartof>Surface science, 1998-05, Vol.405 (2), p.L532-L541</ispartof><rights>1998 Elsevier Science B.V.</rights><rights>1998 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c367t-9a52aac09e59618d826c227493cd0329a68577d42eee53c71b22dc3106dc05f3</citedby><cites>FETCH-LOGICAL-c367t-9a52aac09e59618d826c227493cd0329a68577d42eee53c71b22dc3106dc05f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0039602898001472$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3536,27903,27904,65309</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=2271495$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Aray, Y</creatorcontrib><creatorcontrib>Rodriguez, J</creatorcontrib><title>Study of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density</title><title>Surface science</title><description>The interaction of a CO molecule with the Fe(100) surface is analyzed by the topology of the Laplacian of the electronic charge density −∇
2
ρ. This analysis shows that the atomic graph of the top atoms of the Fe(100) surface is a cube that exposes a face,
F
top, with a “hole” of charge or (3,+1) critical point of −∇
2
ρ, whereas the corresponding graph for the second layer atoms is an octahedron that exhibits a vertex,
V
sec, protruding above the Fe(100) surface, with a “peak” of charge or (3,−3) critical point of −∇
2
ρ. Atomic graphs determined for the CO molecule show that the carbon atom has a non-bonded vertex,
C
Vnb, and a torus,
C
torus, of charge depletion perpendicular to the C–O bond direction. As the CO molecule approaches the surface, electron transfer towards the tilted CO in turn induces two non-bonded critical points,
O
Vnb, on the O atom. In accordance with experimental and theoretical results, the topological theory of the Laplacian suggests that the preferred pathway for CO dissociation corresponds to the tilted orientation on the surface, in which the attractive interaction
C
torus–
V
sec is enhanced by the interaction of the two
O
Vnb with the
F
top on two Fe top atoms of the (100) surface.</description><subject>Atomic graphs</subject><subject>Carbon monoxide</subject><subject>Chemisorption</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Density functional theory</subject><subject>Density functional theory, local density approximation</subject><subject>Electron states</subject><subject>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</subject><subject>Exact sciences and technology</subject><subject>Fe surface</subject><subject>Impurity and defect levels; energy states of adsorbed species</subject><subject>Laplacian of the electronic density</subject><subject>Physics</subject><subject>Solid-fluid interfaces</subject><subject>Surface and interface electron states</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><subject>Theories and models of many electron systems</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1998</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LAzEQhoMoWKs_QchBRA-rSba7SU4ixS8o9NDeQzqZbSPb3ZrsCv33ph_0aggEJs87kzyE3HL2xBkvn2eM5TormVAPWj0yxkcyE2dkwJXUmZCFOieDE3JJrmL8ZmmNdDEgi1nXuy1tKzqeUutiGzadbxuadrdC-o4PnLFHGvtQWUDaR98s9zcTu6kteNvssrsC1ghdaBsPFFY2LJE6bKLvttfkorJ1xJvjOSTz97f5-DObTD--xq-TDPJSdpm2hbAWmMZCl1w5JUoQQo50Do7lQttSFVK6kUDEIgfJF0I4yDkrHbCiyofk_tB2E9qfHmNn1j4C1rVtsO2jEaVUOnVIYHEAIbQxBqzMJvi1DVvDmdkJNXuhZmfLaGX2Qo1IubvjABvB1lWwDfh4Cqe38qQ0YS8HDNNffz0GE8FjA-h8SIaMa_0_g_4AjpiInQ</recordid><startdate>19980515</startdate><enddate>19980515</enddate><creator>Aray, Y</creator><creator>Rodriguez, J</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>19980515</creationdate><title>Study of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density</title><author>Aray, Y ; Rodriguez, J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c367t-9a52aac09e59618d826c227493cd0329a68577d42eee53c71b22dc3106dc05f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1998</creationdate><topic>Atomic graphs</topic><topic>Carbon monoxide</topic><topic>Chemisorption</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Density functional theory</topic><topic>Density functional theory, local density approximation</topic><topic>Electron states</topic><topic>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</topic><topic>Exact sciences and technology</topic><topic>Fe surface</topic><topic>Impurity and defect levels; energy states of adsorbed species</topic><topic>Laplacian of the electronic density</topic><topic>Physics</topic><topic>Solid-fluid interfaces</topic><topic>Surface and interface electron states</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><topic>Theories and models of many electron systems</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Aray, Y</creatorcontrib><creatorcontrib>Rodriguez, J</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Aray, Y</au><au>Rodriguez, J</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Study of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density</atitle><jtitle>Surface science</jtitle><date>1998-05-15</date><risdate>1998</risdate><volume>405</volume><issue>2</issue><spage>L532</spage><epage>L541</epage><pages>L532-L541</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><coden>SUSCAS</coden><abstract>The interaction of a CO molecule with the Fe(100) surface is analyzed by the topology of the Laplacian of the electronic charge density −∇
2
ρ. This analysis shows that the atomic graph of the top atoms of the Fe(100) surface is a cube that exposes a face,
F
top, with a “hole” of charge or (3,+1) critical point of −∇
2
ρ, whereas the corresponding graph for the second layer atoms is an octahedron that exhibits a vertex,
V
sec, protruding above the Fe(100) surface, with a “peak” of charge or (3,−3) critical point of −∇
2
ρ. Atomic graphs determined for the CO molecule show that the carbon atom has a non-bonded vertex,
C
Vnb, and a torus,
C
torus, of charge depletion perpendicular to the C–O bond direction. As the CO molecule approaches the surface, electron transfer towards the tilted CO in turn induces two non-bonded critical points,
O
Vnb, on the O atom. In accordance with experimental and theoretical results, the topological theory of the Laplacian suggests that the preferred pathway for CO dissociation corresponds to the tilted orientation on the surface, in which the attractive interaction
C
torus–
V
sec is enhanced by the interaction of the two
O
Vnb with the
F
top on two Fe top atoms of the (100) surface.</abstract><cop>Lausanne</cop><cop>Amsterdam</cop><cop>New York, NY</cop><pub>Elsevier B.V</pub><doi>10.1016/S0039-6028(98)00147-2</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0039-6028 |
| ispartof | Surface science, 1998-05, Vol.405 (2), p.L532-L541 |
| issn | 0039-6028 1879-2758 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_26789577 |
| source | Elsevier ScienceDirect Journals |
| subjects | Atomic graphs Carbon monoxide Chemisorption Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Density functional theory Density functional theory, local density approximation Electron states Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Exact sciences and technology Fe surface Impurity and defect levels energy states of adsorbed species Laplacian of the electronic density Physics Solid-fluid interfaces Surface and interface electron states Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) Theories and models of many electron systems |
| title | Study of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density |
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