<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hsing, C. R.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum Monte Carlo investigations of adsorption energetics on graphene</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics-Condensed Matter</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">GENERALIZED GRADIENT APPROXIMATION</style></keyword><keyword><style  face="normal" font="default" size="100%">GERMANIUM</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEMS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000308861500020</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">39</style></number><volume><style face="normal" font="default" size="100%">24</style></volume><pages><style face="normal" font="default" size="100%">7</style></pages><isbn><style face="normal" font="default" size="100%">0953-8984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have performed calculations of adsorption energetics on the graphene surface using the state-of-the-art diffusion quantum Monte Carlo method. Two types of configurations are considered in this work: the adsorption of a single O, F, or H atom on the graphene surface and the H-saturated graphene system (graphane). The adsorption energies are compared with those obtained from density functional theory with various exchange-correlation functionals. The results indicate that the approximate exchange-correlation functionals significantly overestimate the binding of O and F atoms on graphene, although the preferred adsorption sites are consistent. The energy errors are much less for atomic hydrogen adsorbed on the surface. We also find that a single O or H atom on graphene has a higher energy than in the molecular state, while the adsorption of a single F atom is preferred over the gas phase. In addition, the energetics of graphane is reported. The calculated equilibrium lattice constant turns out to be larger than that of graphene, at variance with a recent experimental suggestion.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000308861500020</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 007APTimes Cited: 0Cited Reference Count: 37Cited References:      ANDERSON JB, 1976, J CHEM PHYS, V65, P4121, DOI 10.1063/1.432868     Balog R, 2010, NAT MATER, V9, P315, DOI [10.1038/nmat2710, 10.1038/NMAT2710]     BENNETT AJ, 1971, PHYS REV B, V3, P1397, DOI 10.1103/PhysRevB.3.1397     Boukhvalov D.W., 2008, Physical Review B (Condensed Matter and Materials Physics), V77, DOI 10.1103/PhysRevB.77.035427     Casolo S, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.205412     Casolo S, 2009, J CHEM PHYS, V130, DOI 10.1063/1.3072333     Casula M, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.161102     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     Chan KT, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235430     Clark SJ, 2005, Z KRISTALLOGR, V220, P567, DOI 10.1524/zkri.220.5.567.65075     Drummond ND, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.235119     Duplock EJ, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.225502     Elias DC, 2009, SCIENCE, V323, P610, DOI 10.1126/science.1167130     Foulkes WMC, 2001, REV MOD PHYS, V73, P33, DOI 10.1103/RevModPhys.73.33     Giannozzi P., 2009, J PHYS-CONDENS MAT, V21, P1, DOI DOI 10.1088/0953-8984/21/39/395502     Grinberg I, 2002, J CHEM PHYS, V117, P2264, DOI 10.1063/1.1488596     Grossman JC, 2002, J CHEM PHYS, V117, P1434, DOI 10.1063/1.1487829     KATO T, 1957, COMMUN PUR APPL MATH, V10, P151, DOI 10.1002/cpa.3160100201     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     Loh KP, 2010, J MATER CHEM, V20, P2277, DOI 10.1039/b920539j     Needs RJ, 2010, J PHYS-CONDENS MAT, V22, DOI 10.1088/0953-8984/22/2/023201     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     POPLE JA, 1989, J CHEM PHYS, V90, P5622, DOI 10.1063/1.456415     RAJAGOPAL G, 1995, PHYS REV B, V51, P10591, DOI 10.1103/PhysRevB.51.10591     Reynolds R J, 1982, J CHEM PHYS, V77, P5593     Robinson JT, 2010, NANO LETT, V10, P3001, DOI 10.1021/nl101437p     Sha X, 2001, SURF SCI, V496, P318     Sofo JO, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.153401     UMRIGAR CJ, 1993, J CHEM PHYS, V99, P2865, DOI 10.1063/1.465195     Umrigar C J, 2007, Phys Rev Lett, V98, P110201, DOI 10.1103/PhysRevLett.98.110201     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     Xiang HJ, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.035416     YIN MT, 1984, PHYS REV B, V29, P6996, DOI 10.1103/PhysRevB.29.6996     Zhang YK, 1998, PHYS REV LETT, V80, P890, DOI 10.1103/PhysRevLett.80.890Hsing, C. R. Wei, C. M. Chou, M. Y.Chou, Mei-Yin/D-3898-2012National Science Council of Taiwan [99-2112-M001-034-MY3]; National Center for Theoretical Sciences (NCTS) in Taiwan; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-97ER45632]CMW acknowledges support from the National Science Council of Taiwan under Grant No. 99-2112-M001-034-MY3. CRH and CMW acknowledges support from the National Center for Theoretical Sciences (NCTS) in Taiwan. MYC acknowledges support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-97ER45632.Iop publishing ltdBristol&lt;/p&gt;
</style></notes><custom7><style face="normal" font="default" size="100%">395002</style></custom7><auth-address><style face="normal" font="default" size="100%">Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan. Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Hsing, CR (reprint author), Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.cmw@phys.sinica.edu.tw|mychou6@gate.sinica.edu.tw</style></auth-address></record></records></xml>