Xiao-Qian Wang

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The structural and electronic characteristics of fluorinated graphene are investigated based on first-principles density-functional calculations. A detailed analysis of the energy order for stoichiometric fluorographene membranes indicates that there exists prominent chair and stirrup conformations, which correlate with the experimentally observed in-plane(More)
Noncovalent functionalization provides an effective way to modulate the electronic properties of graphene. Recent experimental work has demonstrated that hybrids of dipolar phototransductive molecules tethered to graphene are reversibly tunable in doping. We have studied the electronic structure characteristics of chromophore/graphene hybrids using(More)
The electronic characteristics of a planar covalent organic framework (COF) on graphene are investigated by means of dispersion-corrected density functional theory. The aromatic central molecule of the COF acts as an electron donor to graphene, while the linker of the COF acts as an electron acceptor. The concerted interaction between the filled orbitals of(More)
We have studied the electronic characteristics of multilayer epitaxial graphene under a perpendicularly applied electric bias. Ultraviolet photoemission spectroscopy measurements reveal that there is notable variation of the electronic density-of-states in valence bands near the Fermi level. Evolution of the electronic structure of graphite and(More)
Isolation of single-walled carbon nanotubes (SWNTs) with specific chirality and diameters is critical for achieving optimum performance of SWNTs in various applications. A water-soluble π-conjugated polymer, poly[(m-phenyleneethynylene)-alt-(p-phenyleneethynylene)], 3, is found to exhibit high selectivity in dispersing SWNT (6,5). The polymer's ability to(More)
We have studied the electronic characteristics of chemically modified single-walled carbon nanotubes by oxygen doping using first-principles density-functional calculations. The oxygen doping, a controlled [2 + 1] cycloaddition scheme, is shown to modify the π-conjugation and impact on the near-infrared band gaps. The implications of tailoring the(More)
We have revisited the general constructing schemes for a large family of stable hollow boron fullerenes with 80 + 8n (n = 0, 2, 3, ...) atoms. In contrast to the hollow pentagon boron fullerenes with 12 hollow pentagons, the stable boron fullerenes constitute 12 filled pentagons and 12 additional hollow hexagons, which are more stable than the empty(More)