Water adsorption on the Be（0001） surface： from monomer to trimer adsorption-中国期刊网

摘要 Inthispaper,thedensityfunctionaltheoryhasbeenusedtoperformacomparativetheoreticalstudyofwatermonomer,dimer,trimer,andbilayeradsorptionsontheBe(0001)surface.Inourcalculations,theadsorbedwatermoleculesareenergeticallyfavouredadsorbedontheatopsites,andthedimeradsorptionisfoundtobethemoststablewithapeakadsorptionenergyof～437meV.Furtheranalyseshaverevealedthattheessentialbondinginteractionbetweenthewatermonomerandthemetalsubstrateisthehybridizationofthewater3a1-likemolecularorbitalwiththe(s,pz)orbitalsofthesurfaceberylliumatoms.Whileinthecaseofthewaterdimeradsorption,the1b1-likeorbitaloftheH2Omoleculeplaysadominantrole.

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Water adsorption on the Be（0001） surface： from monomer to trimer adsorption

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Water adsorption on the Be（0001） surface： from monomer to trimer adsorption

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