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“Snake orbits and related magnetic edge states”. Reijniers J, Peeters FM, Journal of physics : condensed matter 12, 9771 (2000). http://doi.org/10.1088/0953-8984/12/47/305
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM)
Impact Factor: 2.649
Times cited: 66
DOI: 10.1088/0953-8984/12/47/305
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“Snake orbits in hybrid semiconductor/ferromagnetic devices”. Peeters FM, Reijniers J, Badalian SM, Vasilopoulos P, Microelectronic engineering 47, 405 (1999). http://doi.org/10.1016/S0167-9317(99)00245-2
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM)
Impact Factor: 1.806
Times cited: 6
DOI: 10.1016/S0167-9317(99)00245-2
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“Measurement of specimen thickness by phase change determination in TEM”. Croitoru MD, van Dyck D, Liu YZ, Zhang Z, Ultramicroscopy 108, 1616 (2008). http://doi.org/10.1016/j.ultramic.2008.06.002
Abstract: A non-destructive method for measuring the thickness of thin amorphous films composed of light elements has been developed. The method employs the statistics of the phase of the electron exit wave function. The accuracy of this method has been checked numerically by the multislice method and compared with that based on the mean inner potential.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 2
DOI: 10.1016/j.ultramic.2008.06.002
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“Statistical method for thickness measurement of amorphous objects”. van Dyck D, Croitoru MD, Applied physics letters 90, 241911 (2007). http://doi.org/10.1063/1.2749184
Abstract: The authors propose a nondestructive method for the determination of the thickness of an amorphous sample. This method is based on the statistics of the phase of the electron exit wave function, which depend on the number of atoms traversed by the incident electron which itself is a function of the thickness of the object. The accuracy of this method has been checked numerically by the multislice method and compared with that based on the mean inner potential. (c) 2007 American Institute of Physics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 3.411
Times cited: 4
DOI: 10.1063/1.2749184
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“Andreev-type states induced by quantum confinement”. Shanenko AA, Croitoru MD, Mints RG, Peeters FM, Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 2, 611 (2008). http://doi.org/10.1134/S1027451008040216
Abstract: The properties of a clean superconductor with nanoscale dimensions are governed by quantum confinement of the electrons. This results in a spatially inhomogeneous superconducting condensate and in the formation of new Andreev-type quasiparticle states. These states are mainly located beyond regions where the superconducting condensate is enhanced. A numerical self-consistent solution of the Bogoliubov-de Gennes equations for a cylindrical metallic nanowire shows that these new Andreev-type states decrease the ratio of the energy gap to the critical temperature.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Times cited: 1
DOI: 10.1134/S1027451008040216
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“Dependence of superconducting properties on the size and shape of a nanoscale superconductor: from nanowire to film”. Croitoru MD, Shanenko AA, Peeters FM, Physical review : B : condensed matter and materials physics 76, 024511 (2007). http://doi.org/10.1103/PhysRevB.76.024511
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 54
DOI: 10.1103/PhysRevB.76.024511
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“High pulse area undamping of Rabi oscillations in quantum dots coupled to phonons”. Vagov A, Croitoru MD, Axt VM, Kuhn T, Peeters FM, Physica status solidi B –, Basic solid state physics 243, 2233 (2006). http://doi.org/10.1002/pssb.200668029
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.674
Times cited: 16
DOI: 10.1002/pssb.200668029
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“Magnetic-field induced quantum-size cascades in superconducting nanowires”. Shanenko AA, Croitoru MD, Peeters FM, Physical review : B : condensed matter and materials physics 78, 024505 (2008). http://doi.org/10.1103/PhysRevB.78.024505
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 42
DOI: 10.1103/PhysRevB.78.024505
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“Nanoscale superconductivity: nanowires and nanofilms”. Shanenko AA, Croitoru MD, Peeters FM, Physica: C : superconductivity 468, 593 (2008). http://doi.org/10.1016/j.physc.2007.11.053
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.404
Times cited: 6
DOI: 10.1016/j.physc.2007.11.053
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“Nanowires and nanofilms: superconductivity in quantum-size regime”. Peeters FM, Croitoru MD, Shanenko AA, Physica: C : superconductivity 468, 326 (2008). http://doi.org/10.1016/j.physc.2007.07.013
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.404
Times cited: 3
DOI: 10.1016/j.physc.2007.07.013
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“New Andreev-type states in superconducting nanowires”. Shanenko AA, Croitoru MD, Mints RG, Peeters FM, Physical review letters 99, 067007 (2007). http://doi.org/10.1103/PhysRevLett.99.067007
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 8.462
Times cited: 30
DOI: 10.1103/PhysRevLett.99.067007
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“Nonmonotonic field dependence of damping and reappearance of Rabi oscillations in quantum dots”. Vagov A, Croitoru MD, Axt VM, Kuhn T, Peeters FM, Physical review letters 98, 1 (2007). http://doi.org/10.1103/PhysRevLett.98.227403
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 8.462
Times cited: 91
DOI: 10.1103/PhysRevLett.98.227403
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“Quantum-size effects on T-c in superconducting nanofilms”. Shanenko AA, Croitoru MD, Peeters FM, Europhysics letters 76, 498 (2006). http://doi.org/10.1209/epl/i2006-10274-6
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.957
Times cited: 31
DOI: 10.1209/epl/i2006-10274-6
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“Shape resonances in the superconducting order parameter of ultrathin nanowires”. Shanenko AA, Croitoru MD, Physical review : B : condensed matter and materials physics 73, 012510 (2006). http://doi.org/10.1103/PhysRevB.73.012510
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 41
DOI: 10.1103/PhysRevB.73.012510
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“Size-dependent enhancement of superconductivity in Al and Sn nanowires: shape-resonance effect”. Shanenko AA, Croitoru MD, Zgirski M, Peeters FM, Arutyunov K, Physical review : B : condensed matter and materials physics 74, 052502 (2006). http://doi.org/10.1103/PhysRevB.74.052502
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 95
DOI: 10.1103/PhysRevB.74.052502
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“Superconducting nanofilms: Andreev-type states induced by quantum confinement”. Shanenko AA, Croitoru MD, Peeters FM, Physical review : B : solid state 78, 054505 (2008). http://doi.org/10.1103/PhysRevB.78.054505
Abstract: Quantum confinement of the transverse electron motion is the major effect governing the superconducting properties of high-quality metallic nanofilms, leading to a nonuniform transverse distribution of the superconducting condensate. In this case the order parameter can exhibit significant local enhancements due to these quantum-size effects and, consequently, quasiparticles have lower energies when they avoid the local enhancements of the pair condensate. Such excitations can be considered as new Andreev-type quasiparticles but now induced by quantum confinement. By numerically solving the Bogoliubovde Gennes equations and using Anderson's approximate solution to these equations, we: (a) formulate a criterion for such new Andreev-type states (NATS) and (b) study their effect on the superconducting characteristics in metallic nanofilms. We also argue that nanofilms made of low-carrier-density materials, e.g., of superconducting semiconductors, can be a more optimal choice for the observations of NATS and other quantum-size superconducting effects.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.78.054505
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“Superconducting nanowires: quantum-confinement effect on the critical magnetic field and supercurrent”. Croitoru MD, Shanenko AA, Peeters FM, International journal of modern physics: B: condensed matter physics, statistical physics, applied physics
T2 –, 32nd International Workshop on Condensed Matter Theories, Aug 12-19, 2008, Loughborough Univ, Loughborough, England 23, 4257 (2009). http://doi.org/10.1142/S0217979209063419
Abstract: We study the effect of electron confinement on the superconducting-to-normal phase transition driven by a magnetic field and/or on the current-carrying state of the superconducting condensate in nanowires. Our investigation is based on a self-consistent numerical solution of the Bogoliubov-de Gennes equations. We show that in a parallel magnetic field and/or in the presence of supercurrent the transition from superconducting to normal phase occurs as a cascade of discontinuous jumps in the superconducting order parameter for diameters D < 10 divided by 15 nm at T = 0. The critical magnetic field exhibits quantum-size oscillations with pronounced resonant enhancements.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 0.736
Times cited: 1
DOI: 10.1142/S0217979209063419
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“Functional imaging using computational fluid dynamics to predict treatment success of mandibular advancement devices in sleep-disordered breathing”. de Backer JW, Vanderveken OM, Vos WG, Devolder A, Verhulst SL, Verbraecken JA, Parizel PM, Braem MJ, van de Heyning PH, de Backer WA, Journal of biomechanics 40, 3708 (2007). http://doi.org/10.1016/j.jbiomech.2007.06.022
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW)
Impact Factor: 2.664
Times cited: 66
DOI: 10.1016/j.jbiomech.2007.06.022
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“Computational fluid dynamics can detect changes in airway resistance in asthmatics after acute bronchodilation”. de Backer JW, Vos WG, Devolder A, Verhulst SL, Germonpré, P, Wuyts FL, Parizel PM, de Backer W, Journal of biomechanics 41, 106 (2008). http://doi.org/10.1016/j.jbiomech.2007.07.009
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 2.664
Times cited: 53
DOI: 10.1016/j.jbiomech.2007.07.009
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“Flow analyses in the lower airways: patient-specific model and boundary conditions”. de Backer JW, Vos WG, Gorlé, CD, Germonpré, P, Partoens B, Wuyts FL, Parizel PM, de Backer W, Medical engineering and physics 30, 872 (2008). http://doi.org/10.1016/j.medengphy.2007.11.002
Abstract: Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 1.819
Times cited: 82
DOI: 10.1016/j.medengphy.2007.11.002
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“Functional Respiratory Imaging as a tool to personalize respiratory treatment in subjects with unilateral diaphragmatic paralysis”. Van Holsbeke CS, Leemans G, Vos WG, de Backer JW, Vinchurkar SC, Geldof M, Verdonck PR, Parizel PM, van Schil PE, de Backer WA, Respiratory care , 1 (2013). http://doi.org/10.4187/respcare.02756
Abstract: In two subjects with a unilateral diaphragmatic paralysis and complaints of dyspnea, a completely different treatment approach was chosen despite similar anatomical and physiological abnormalities. These decisions were supported by the results generated by Functional Respiratory Imaging (FRI). FRI was able to generate functional information with respect to lobar ventilation and local drug deposition. In one subject, it was found that some lobes were poorly ventilated and drug deposition simulation showed that some regions were undertreated. This subject underwent a diaphragm plication to restore the ventilation. In the other subject, it was found that all lobes were still ventilated. A conservative approach with regular follow-up was chosen to wait for spontaneous recovery of the diaphragmatic function. Both subjects improved subjectively and objectively. These cases demonstrate how novel medical imaging techniques such as FRI can be used to personalize respiratory treatment in subjects with unilateral diaphragmatic paralysis.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 1.733
Times cited: 5
DOI: 10.4187/respcare.02756
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“Biaxial strain tuning of exciton energy and polarization in monolayer WS2”. Kourmoulakis G, Michail A, Paradisanos I, Marie X, Glazov MM, Jorissen B, Covaci L, Stratakis E, Papagelis K, Parthenios J, Kioseoglou G, Applied Physics Letters 123 (2023). http://doi.org/10.1063/5.0167724
Abstract: We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of −130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation, we measure a monotonic decrease in the circular polarization degree under the applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from the biaxial strain. The analysis shows that the suppression of the circular polarization degree under the biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction.
Keywords: A1 Journal Article; Condensed Matter Theory (CMT) ;
Impact Factor: 4
DOI: 10.1063/5.0167724
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“Control of proton transport and hydrogenation in double-gated graphene”. Tong J, Fu Y, Domaretskiy D, Della Pia F, Dagar P, Powell L, Bahamon D, Huang S, Xin B, Costa Filho RN, Vega LF, Grigorieva IV, Peeters FM, Michaelides A, Lozada-Hidalgo M, Nature 630, 619 (2024). http://doi.org/10.1038/s41586-024-07435-8
Abstract: The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can chemically adsorb on graphene and hydrogenate it, inducing a conductor–insulator transition that has been explored intensively in graphene electronic devices. However, both processes face energy barriersand various strategies have been proposed to accelerate proton transport, for example by introducing vacancies, incorporating catalytic metalsor chemically functionalizing the lattice. But these techniques can compromise other properties, such as ion selectivity or mechanical stability. Here we show that independent control of the electric field,<italic>E</italic>, at around 1 V nm<sup>−1</sup>, and charge-carrier density,<italic>n</italic>, at around 1 × 10<sup>14</sup> cm<sup>−2</sup>, in double-gated graphene allows the decoupling of proton transport from lattice hydrogenation and can thereby accelerate proton transport such that it approaches the limiting electrolyte current for our devices. Proton transport and hydrogenation can be driven selectively with precision and robustness, enabling proton-based logic and memory graphene devices that have on–off ratios spanning orders of magnitude. Our results show that field effects can accelerate and decouple electrochemical processes in double-gated 2D crystals and demonstrate the possibility of mapping such processes as a function of<italic>E</italic>and<italic>n</italic>, which is a new technique for the study of 2D electrode–electrolyte interfaces.
Keywords: A1 Journal Article; Condensed Matter Theory (CMT) ;
Impact Factor: 64.8
DOI: 10.1038/s41586-024-07435-8
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“2D semiconductors at the Leuven pulsed field facility”. Bogaerts R, de Keyser A, van Bockstal L, van der Burgt M, van Esch A, Provoost R, Silverans R, Herlach F, Swinnen B, van de Stadt AFW, Koenraad PM, Wolter JH, Karavolas VC, Peeters FM, van de Graaf W, Borghs G, Physicalia magazine 19, 229 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“30-band k\cdot p model of electron and hole states in silicon quantum wells”. Čukarić, NA, Tadić, MZ, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 88, 205306 (2013). http://doi.org/10.1103/PhysRevB.88.205306
Abstract: We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 10
DOI: 10.1103/PhysRevB.88.205306
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“Accuracy of the Hartree-Fock method for Wigner molecules at high magnetic fields”. Szafran B, Bednarek S, Adamowski J, Tavernier MB, Anisimovas E, Peeters FM, European physical journal : D : atomic, molecular and optical physics 28, 373 (2004). http://doi.org/10.1140/epjd/e2003-00320-5
Abstract: Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagoiialization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact, results allows as to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave functions become exact in the infinite magnetic-field limit. In this limit the charge density of the broken-symmetry solution call be identified with the classical charge distribution.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.288
Times cited: 14
DOI: 10.1140/epjd/e2003-00320-5
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“Acoustical polarons and bipolarons in two dimensions”. Farias GA, da Costa WB, Peeters FM, Physical review : B : condensed matter and materials physics 54, 12835 (1996). http://doi.org/10.1103/PhysRevB.54.12835
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 30
DOI: 10.1103/PhysRevB.54.12835
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“Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties”. Sivek J, Sahin H, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085444 (2013). http://doi.org/10.1103/PhysRevB.87.085444
Abstract: Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 169
DOI: 10.1103/PhysRevB.87.085444
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“Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene”. Sahin H, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085423 (2013). http://doi.org/10.1103/PhysRevB.87.085423
Abstract: The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 281
DOI: 10.1103/PhysRevB.87.085423
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“Adsorption of small molecules on graphene”. Leenaerts O, Partoens B, Peeters FM, Microelectronics journal 40, 860 (2009). http://doi.org/10.1016/j.mejo.2008.11.022
Abstract: We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.163
Times cited: 116
DOI: 10.1016/j.mejo.2008.11.022
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