@article {1442,
	title = {Oxidation functional groups on graphene: Structural and electronic properties},
	journal = {Physical Review B},
	volume = {82},
	number = {12},
	year = {2010},
	note = {<p>ISI Document Delivery No.: 645SMTimes Cited: 5Cited Reference Count: 50Cited References:      Xiang HJ, 2010, PHYS REV B, V82     Xu ZP, 2010, NANOTECHNOLOGY, V21     Eda G, 2009, J PHYS CHEM C, V113, P15768     Yan JA, 2009, PHYS REV LETT, V103     Li ZY, 2009, J AM CHEM SOC, V131, P6320     Guisinger NP, 2009, NANO LETT, V9, P1462     Luo ZT, 2009, APPL PHYS LETT, V94     Lahaye RJWE, 2009, PHYS REV B, V79     Mkhoyan KA, 2009, NANO LETT, V9, P1058     Elias DC, 2009, SCIENCE, V323, P610     Luo ZT, 2009, J AM CHEM SOC, V131, P898     Jung I, 2008, NANO LETT, V8, P4283, DOI 10.1021/nl8019938     Cai WW, 2008, SCIENCE, V321, P1815, DOI 10.1126/science.1162369     Boukhvalov DW, 2008, J AM CHEM SOC, V130, P10697, DOI 10.1021/ja8021686     Wu XS, 2008, PHYS REV LETT, V101     Eda G, 2008, NAT NANOTECHNOL, V3, P270, DOI 10.1038/nnano.2008.83     Pandey D, 2008, SURF SCI, V602, P1607, DOI 10.1016/j.susc.2008.02.025     Li D, 2008, NAT NANOTECHNOL, V3, P101, DOI 10.1038/nnano.2007.451     Boukhvalov DW, 2008, PHYS REV B, V77     Kudin KN, 2008, NANO LETT, V8, P36, DOI 10.1021/nl071822y     Paci JT, 2007, J PHYS CHEM C, V111, P18099, DOI 10.1021/jp075799g     Gilje S, 2007, NANO LETT, V7, P3394, DOI 10.1021/nl0717715     Gomez-Navarro C, 2007, NANO LETT, V7, P3499, DOI 10.1021/nl072090c     Dikin DA, 2007, NATURE, V448, P457, DOI 10.1038/nature06016     Rutter GM, 2007, SCIENCE, V317, P219, DOI 10.1126/science.1142882     Stankovich S, 2007, CARBON, V45, P1558, DOI 10.1016/j.carbon.2007.02.034     Sofo JO, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.153401     Wehling TO, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.125425     Buchsteiner A, 2006, J PHYS CHEM B, V110, P22328, DOI 10.1021/jp0641132     Li JL, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.176101     Schniepp HC, 2006, J PHYS CHEM B, V110, P8535, DOI 10.1021/jp060936f     Ruffieux P, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.153403     Baroni S, 2001, REV MOD PHYS, V73, P515, DOI 10.1103/RevModPhys.73.515     Kelly KF, 2000, P NATL ACAD SCI USA, V97, P10318, DOI 10.1073/pnas.190325397     Ruffieux P, 2000, PHYS REV LETT, V84, P4910, DOI 10.1103/PhysRevLett.84.4910     Bengtsson L, 1999, PHYS REV B, V59, P12301, DOI 10.1103/PhysRevB.59.12301     Lerf A, 1998, J PHYS CHEM B, V102, P4477, DOI 10.1021/jp9731821     He HY, 1998, CHEM PHYS LETT, V287, P53, DOI 10.1016/S0009-2614(98)00144-4     NAKAJIMA T, 1994, CARBON, V32, P469, DOI 10.1016/0008-6223(94)90168-6     KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558     MERMOUX M, 1991, CARBON, V29, P469, DOI 10.1016/0008-6223(91)90216-6     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     CAREY FA, 1990, ADV ORGANIC CHEM     MIZES HA, 1989, SCIENCE, V244, P559, DOI 10.1126/science.244.4904.559     NAKAJIMA T, 1988, CARBON, V26, P357, DOI 10.1016/0008-6223(88)90227-8     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     CLAUSS A, 1957, Z ANORG ALLG CHEM, V291, P205, DOI 10.1002/zaac.19572910502     RUESS G, 1945, KOLLOID Z Z POLYM, V110, P17     ECHTERMEYER TJ, ARXIV07122026     TRAMBLY G, COMMUNICATIONYan, Jia-An Chou, M. Y.Department of Energy[DE-FG02-97ER45632]; National Science Foundation[DMR-08-20382]; Office of Science of the U.S. Department of Energy[DE-AC02-05CH11231]We thank P.N. First and W.Y. Ruan for discussions and S. Barraza-Lopez for the assistance with some plots. This work is supported by the Department of Energy (Grant No. DE-FG02-97ER45632). We acknowledge interaction with the Georgia Tech MRSEC funded by National Science Foundation (Grant No. DMR-08-20382). This research used computational resources at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and the National Science Foundation TeraGrid resources provided by the Texas Advanced Computing Center (TACC).AMER PHYSICAL SOCCOLLEGE PK</p>
},
	month = {Sep},
	pages = {10},
	type = {Article},
	abstract = {<p>We presented a detailed study of the oxidation functional groups (epoxide and hydroxyl) on graphene based on density-functional calculations. Effects of single functional groups and their various combinations on the electronic and structural properties are investigated. It is found that single functional groups can induce interesting electronic bound states in graphene. Detailed energetics analysis shows that epoxy and hydroxyl groups tend to aggregate on the graphene plane. Investigations of possible ordered structures with different compositions of epoxy and hydroxyl groups show that the hydroxyl groups could form chainlike structures stabilized by the hydrogen bonding between these groups, in close proximity of the epoxy groups. Our calculations indicate that the energy gap of graphene oxide can be tuned in a large range of 0-4.0 eV, suggesting that functionalization of graphene by oxidation will significantly alter the electronic properties of graphene.</p>
},
	keywords = {DYNAMICS, EPITAXIAL GRAPHENE, GRAPHITE OXIDE, hydrogen, MICROSCOPY, MODEL, NANOSHEETS, SCATTERING, SHEETS},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000281486400007},
	author = {Yan, J. A. and Chou, M. Y.}
}
