Ab initio molecular dynamics simulation of the H/InP(100)-water interface
Identifieur interne : 00E042 ( Main/Repository ); précédent : 00E041; suivant : 00E043Ab initio molecular dynamics simulation of the H/InP(100)-water interface
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Abstract
A first principles simulation study of the H-terminated InP(100)-water interface is presented with an aim to understand the electronic structure of the interface. The simulation has been carried out using the ab initio Car-Parrinello molecular dynamics method within a pseudopotential formalism and the Becke-Lee-Yang-Parr generalized gradient approximation to the exchange-correlation potential. Dissociative adsorption of H2O molecules onto H/InP(100) surfaces, leading to formation of In-OH and In-H bonds on the (100) surface, occurs at the interface, in a manner similar to the experimentally demonstrated dissociative adsorption of H2O onto n-InP(110) surface. This process indicates a very strong coupling between the semiconductor and the water states. Also, simulation carried out for two H/InP(100) surfaces reveal that more H2O dissociations occur near the rougher atomically corrugated surface, in accordance with observations from experimental studies designed to determine the morphological influences on H2O dissociation near semiconductor surfaces. An analysis of the electronic structure of the interface further reveals the charge density profile of the H/InP(100) surface states to be strongly influenced by the water states, especially those arising from the first overlayer. Additionally, the net charge of the solvated H/InP(100) slab is found to be positive and the net atomic charges on the chemisorbed H atoms are found to be negative, indicating a charge transfer, particularly, from the surface-In atoms to the chemisorbed H atoms. © 2002 American Institute of Physics.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Ab initio molecular dynamics simulation of the H/InP(100)-water interface</title><author><name sortKey="Gayathri, Narayanan" uniqKey="Gayathri N">Narayanan Gayathri</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112-0850</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Utah</region></placeName><wicri:cityArea>Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City</wicri:cityArea></affiliation></author><author><name sortKey="Izvekov, Sergei" uniqKey="Izvekov S">Sergei Izvekov</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112-0850</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Utah</region></placeName><wicri:cityArea>Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City</wicri:cityArea></affiliation></author><author><name sortKey="Voth, Gregory A" uniqKey="Voth G">Gregory A. Voth</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112-0850</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Utah</region></placeName><wicri:cityArea>Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City</wicri:cityArea></affiliation></author></titleStmt><publicationStmt><idno type="inist">02-0341967</idno><date when="2002-07-08">2002-07-08</date><idno type="stanalyst">PASCAL 02-0341967 AIP</idno><idno type="RBID">Pascal:02-0341967</idno><idno type="wicri:Area/Main/Corpus">00F068</idno><idno type="wicri:Area/Main/Repository">00E042</idno></publicationStmt><seriesStmt><idno type="ISSN">0021-9606</idno><title level="j" type="abbreviated">J. chem. phys.</title><title level="j" type="main">The Journal of chemical physics</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Adsorption</term><term>Chemisorbed layers</term><term>Computerized simulation</term><term>Hydrogen neutral atoms</term><term>III-V semiconductors</term><term>Indium compounds</term><term>Molecular dynamics method</term><term>Theoretical study</term><term>Water</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>6843B</term><term>Etude théorique</term><term>Simulation ordinateur</term><term>Atome neutre hydrogène</term><term>Indium composé</term><term>Eau</term><term>Méthode dynamique moléculaire</term><term>Calcul ab initio</term><term>Couche chimisorbée</term><term>Semiconducteur III-V</term><term>Adsorption</term></keywords><keywords scheme="Wicri" type="concept" xml:lang="fr"><term>Eau</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">A first principles simulation study of the H-terminated InP(100)-water interface is presented with an aim to understand the electronic structure of the interface. The simulation has been carried out using the ab initio Car-Parrinello molecular dynamics method within a pseudopotential formalism and the Becke-Lee-Yang-Parr generalized gradient approximation to the exchange-correlation potential. Dissociative adsorption of H<sub>2</sub>O molecules onto H/InP(100) surfaces, leading to formation of In-OH and In-H bonds on the (100) surface, occurs at the interface, in a manner similar to the experimentally demonstrated dissociative adsorption of H<sub>2</sub>O onto n-InP(110) surface. This process indicates a very strong coupling between the semiconductor and the water states. Also, simulation carried out for two H/InP(100) surfaces reveal that more H<sub>2</sub>O dissociations occur near the rougher atomically corrugated surface, in accordance with observations from experimental studies designed to determine the morphological influences on H<sub>2</sub>O dissociation near semiconductor surfaces. An analysis of the electronic structure of the interface further reveals the charge density profile of the H/InP(100) surface states to be strongly influenced by the water states, especially those arising from the first overlayer. Additionally, the net charge of the solvated H/InP(100) slab is found to be positive and the net atomic charges on the chemisorbed H atoms are found to be negative, indicating a charge transfer, particularly, from the surface-In atoms to the chemisorbed H atoms. © 2002 American Institute of Physics.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0021-9606</s0></fA01><fA02 i1="01"><s0>JCPSA6</s0></fA02><fA03 i2="1"><s0>J. chem. phys.</s0></fA03><fA05><s2>117</s2></fA05><fA06><s2>2</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Ab initio molecular dynamics simulation of the H/InP(100)-water interface</s1></fA08><fA11 i1="01" i2="1"><s1>GAYATHRI (Narayanan)</s1></fA11><fA11 i1="02" i2="1"><s1>IZVEKOV (Sergei)</s1></fA11><fA11 i1="03" i2="1"><s1>VOTH (Gregory A.)</s1></fA11><fA14 i1="01"><s1>Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112-0850</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></fA14><fA20><s1>872-884</s1></fA20><fA21><s1>2002-07-08</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>127</s2></fA43><fA44><s0>8100</s0><s1>© 2002 American Institute of Physics. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>02-0341967</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>The Journal of chemical physics</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>A first principles simulation study of the H-terminated InP(100)-water interface is presented with an aim to understand the electronic structure of the interface. The simulation has been carried out using the ab initio Car-Parrinello molecular dynamics method within a pseudopotential formalism and the Becke-Lee-Yang-Parr generalized gradient approximation to the exchange-correlation potential. Dissociative adsorption of H<sub>2</sub>O molecules onto H/InP(100) surfaces, leading to formation of In-OH and In-H bonds on the (100) surface, occurs at the interface, in a manner similar to the experimentally demonstrated dissociative adsorption of H<sub>2</sub>O onto n-InP(110) surface. This process indicates a very strong coupling between the semiconductor and the water states. Also, simulation carried out for two H/InP(100) surfaces reveal that more H<sub>2</sub>O dissociations occur near the rougher atomically corrugated surface, in accordance with observations from experimental studies designed to determine the morphological influences on H<sub>2</sub>O dissociation near semiconductor surfaces. An analysis of the electronic structure of the interface further reveals the charge density profile of the H/InP(100) surface states to be strongly influenced by the water states, especially those arising from the first overlayer. Additionally, the net charge of the solvated H/InP(100) slab is found to be positive and the net atomic charges on the chemisorbed H atoms are found to be negative, indicating a charge transfer, particularly, from the surface-In atoms to the chemisorbed H atoms. © 2002 American Institute of Physics.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60H35B</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>6843B</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Etude théorique</s0></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Theoretical study</s0></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Simulation ordinateur</s0></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Computerized simulation</s0></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Atome neutre hydrogène</s0></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Hydrogen neutral atoms</s0></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Indium composé</s0></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Indium compounds</s0></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Eau</s0></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Water</s0></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Méthode dynamique moléculaire</s0></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Molecular dynamics method</s0></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Calcul ab initio</s0></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Ab initio calculations</s0></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Couche chimisorbée</s0></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Chemisorbed layers</s0></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Semiconducteur III-V</s0></fC03><fC03 i1="10" i2="3" l="ENG"><s0>III-V semiconductors</s0></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Adsorption</s0></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Adsorption</s0></fC03><fN21><s1>182</s1></fN21><fN47 i1="01" i2="1"><s0>0226M000352</s0></fN47></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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