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Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag (100) surfaces
Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) copper and silver surfaces simulated by Cu 5 and Ag 5 clusters. Binding energi...
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Published in: | Journal of molecular catalysis. A, Chemical Chemical, 1997-05, Vol.119 (1), p.387-392 |
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container_end_page | 392 |
container_issue | 1 |
container_start_page | 387 |
container_title | Journal of molecular catalysis. A, Chemical |
container_volume | 119 |
creator | Torras, J. Toscano, M. Ricart, J.M. Russo, N. |
description | Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) copper and silver surfaces simulated by Cu
5 and Ag
5 clusters. Binding energies, equilibrium distances and harmonic vibrational frequencies are in good agreement with the available experimental and high level theoretical data. An ionic contribution is found in the bonds between N and O and Cu and Ag clusters. Metal d orbitals are involved in the covalent part of the bond. |
doi_str_mv | 10.1016/S1381-1169(96)00502-X |
format | article |
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5 and Ag
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5 and Ag
5 clusters. Binding energies, equilibrium distances and harmonic vibrational frequencies are in good agreement with the available experimental and high level theoretical data. An ionic contribution is found in the bonds between N and O and Cu and Ag clusters. Metal d orbitals are involved in the covalent part of the bond.</description><subject>Absorció (Físico-química)</subject><subject>Chemisorption</subject><subject>Chemistry</subject><subject>Density functionals</subject><subject>Enginyeria química</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Química física</subject><subject>Solid-gas interface</subject><subject>Surface physical chemistry</subject><subject>Àrees temàtiques de la UPC</subject><issn>1381-1169</issn><issn>1873-314X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1997</creationdate><recordtype>article</recordtype><recordid>eNqFkE1r3DAQhk1IIJ8_IaBDD8nBrcayJesUwvYTAjmkhb0JeSxtVGxpkeTQvfS3195Nm2NBg96B9xlp3qK4BvoeKPAPT8BaKAG4vJH8ltKGVuX6qDiDVrCSQb0-nvVfy2lxntJPSmnNajgrfn80Prm8I3bymF3weiApT_2OBEt0DqND4l2OYWM80b4n4ddukfhsRpdC3C4Mmc8YejMQHKaUTUwkuXEadHZ-Q_KzIatpD99vyA1QekvSFK1Gky6LE6uHZK5e74vix-dP31dfy4fHL99W9w8lMtHmklc1k6Lrml5oW1lBjQXkotMCuWw5s3WvDYOmkdjNHW863qIE6HgP0jacXRRwmItpQhUNmog6q6DdW7NURUWloG0Zq2emeWViSCkaq7bRjTruFFC1BK_2waslVSW52gev1jP37sBtdUI92Kg9uvQPrgTIthKz7e5gM_PeL85EldAZj6Z385ey6oP7z0N_AGQEmSc</recordid><startdate>19970523</startdate><enddate>19970523</enddate><creator>Torras, J.</creator><creator>Toscano, M.</creator><creator>Ricart, J.M.</creator><creator>Russo, N.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>XX2</scope></search><sort><creationdate>19970523</creationdate><title>Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag (100) surfaces</title><author>Torras, J. ; Toscano, M. ; Ricart, J.M. ; Russo, N.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c378t-624397bb5d7af2f70ef1c67ba7c69863f4dae31559cb63f65b68c911b6d19f563</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1997</creationdate><topic>Absorció (Físico-química)</topic><topic>Chemisorption</topic><topic>Chemistry</topic><topic>Density functionals</topic><topic>Enginyeria química</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><topic>Química física</topic><topic>Solid-gas interface</topic><topic>Surface physical chemistry</topic><topic>Àrees temàtiques de la UPC</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Torras, J.</creatorcontrib><creatorcontrib>Toscano, M.</creatorcontrib><creatorcontrib>Ricart, J.M.</creatorcontrib><creatorcontrib>Russo, N.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Recercat</collection><jtitle>Journal of molecular catalysis. A, Chemical</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Torras, J.</au><au>Toscano, M.</au><au>Ricart, J.M.</au><au>Russo, N.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag (100) surfaces</atitle><jtitle>Journal of molecular catalysis. A, Chemical</jtitle><date>1997-05-23</date><risdate>1997</risdate><volume>119</volume><issue>1</issue><spage>387</spage><epage>392</epage><pages>387-392</pages><issn>1381-1169</issn><eissn>1873-314X</eissn><abstract>Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) copper and silver surfaces simulated by Cu
5 and Ag
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identifier | ISSN: 1381-1169 |
ispartof | Journal of molecular catalysis. A, Chemical, 1997-05, Vol.119 (1), p.387-392 |
issn | 1381-1169 1873-314X |
language | eng |
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subjects | Absorció (Físico-química) Chemisorption Chemistry Density functionals Enginyeria química Exact sciences and technology General and physical chemistry Química física Solid-gas interface Surface physical chemistry Àrees temàtiques de la UPC |
title | Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag (100) surfaces |
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