Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials

• Pascal R. Ewen,
• Jan Sanning,
• Tobias Koch,
• Nikos L. Doltsinis,
• Cristian A. Strassert and
• Daniel Wegner

Beilstein J. Nanotechnol. 2014, 5, 2248–2258, doi:10.3762/bjnano.5.234

• (phosphorescent) triplet emitters both in monomeric and aggregated form [31][32]. We identified a number of occupied and unoccupied frontier orbitals. Comparison with density functional theory (DFT) calculations allows the unambiguous assignment of all MOs from the HOMO–2 to the LUMO+2. We found that the

Electronic and electrochemical doping of graphene by surface adsorbates

• Hugo Pinto and
• Alexander Markevich

Beilstein J. Nanotechnol. 2014, 5, 1842–1848, doi:10.3762/bjnano.5.195

• demonstrated for various atomic and molecular adsorbates. Electropositive elements that easily donate their outer shell electrons are expected to be n-type dopants. Indeed, density functional theory (DFT) calculations predicted group I–III metals to be efficient electron donors for graphene [25][26][27][28

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

• Danny E. P. Vanpoucke,
• Jan W. Jaeken,
• Stijn De Baerdemacker,
• Kurt Lejaeghere and
• Veronique Van Speybroeck

Beilstein J. Nanotechnol. 2014, 5, 1738–1748, doi:10.3762/bjnano.5.184

• framework (MOF) is investigated by using ab initio density functional theory (DFT) calculations. Special focus is placed on the relation between the spin configuration and the properties of the MOF. The ground state is found to be antiferromagnetic, with an equilibrium volume of 1554.70 Å3. The transition

• Density functional theory calculations Density functional theory (DFT) calculations are performed within the projector augmented wave (PAW) method as implemented in the “Vienna ab initio Simulation Package” (VASP) while using the generalized gradient approximation (GGA) functional as constructed by Perdew

Sublattice asymmetry of impurity doping in graphene: A review

• James A. Lawlor and
• Mauro S. Ferreira

Beilstein J. Nanotechnol. 2014, 5, 1210–1217, doi:10.3762/bjnano.5.133

• leads to a same sublattice configuration for all impurities in a domain. Through density functional theory (DFT) calculations involving a graphene nanoribbon on a Cu(111) substrate, aiming to reproduce experimental conditions, a thorough investigation into the energetic favourable position of single

DFT study of binding and electron transfer from colorless aromatic pollutants to a TiO₂ nanocluster: Application to photocatalytic degradation under visible light irradiation

• Corneliu I. Oprea,
• Petre Panait and
• Mihai A. Gîrţu

Beilstein J. Nanotechnol. 2014, 5, 1016–1030, doi:10.3762/bjnano.5.115

• Corneliu I. Oprea Petre Panait Mihai A. Girtu Department of Physics, Ovidius University of Constanţa, Constanţa 900527, Romania 10.3762/bjnano.5.115 Abstract We report results of density functional theory (DFT) calculations on some colorless aromatic systems adsorbed on a TiO2 nanocluster, in

• ]. Theoretically, density functional theory (DFT) calculations showed [21][22][23] that the binding of the carboxy group to titania is bidentate bridging, with the monodentate anchoring being less stable [24][25][26][27]. The higher performance of the dyes with both carboxy and hydroxy anchoring groups [28] has

Resonance of graphene nanoribbons doped with nitrogen and boron: a molecular dynamics study

• Ye Wei,
• Haifei Zhan,
• Kang Xia,
• Wendong Zhang,
• Shengbo Sang and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 717–725, doi:10.3762/bjnano.5.84

• electrical properties of Pt, Fe, and Al NPs adsorbed on monovacancy-defective graphene were explored by density functional theory (DFT) calculations [17][18]. To accommodate different applications of graphene derivatives, a comprehensive understanding of their mechanical properties is crucial. For instance

Neutral and charged boron-doped fullerenes for CO₂ adsorption

• Suchitra W. de Silva,
• Aijun Du,
• Wijitha Senadeera and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 413–418, doi:10.3762/bjnano.5.49

• . Computational Details First-principles density functional theory (DFT) calculations were carried out to study CO2 adsorption on the BC59 cage. The BC59 structure was fully optimized in the given symmetry. The calculations were carried out at B3LYP [20][21][22] level of theory while using the split valance

Change of the work function of platinum electrodes induced by halide adsorption

• Florian Gossenberger,
• Tanglaw Roman,
• Katrin Forster-Tonigold and
• Axel Groß

Beilstein J. Nanotechnol. 2014, 5, 152–161, doi:10.3762/bjnano.5.15

• adsorption of iodine and chlorine on Cu(111) [9] by using periodic density functional theory (DFT) calculations. Whereas chlorine causes the expected increase of the work function upon adsorption of an electronegative adsorbate, iodine leads to a surprising decrease of the work function for coverages up to

Core level binding energies of functionalized and defective graphene

• Toma Susi,
• Markus Kaukonen,
• Paula Havu,
• Mathias P. Ljungberg,
• Paola Ayala and
• Esko I. Kauppinen

Beilstein J. Nanotechnol. 2014, 5, 121–132, doi:10.3762/bjnano.5.12

• can be compared is needed. Density functional theory (DFT) calculations can be employed to provide such a reference, especially when measurements of known molecular systems are not sufficient. However, because of the computational cost of treating core levels accurately, most calculations up to date

The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production

• Jakob G. Howalt and
• Tejs Vegge

Beilstein J. Nanotechnol. 2014, 5, 111–120, doi:10.3762/bjnano.5.11

• . In addition, the blocking of active sites by oxygen species has been explored; together with a determination of reduction pathways to electrochemically reduce the blocking oxygen off the surface. Computational Method DFT calculations The calculations were carried out with density functional theory

• (DFT) calculations [7][8] using the RPBE exchange correlation functional [9] along with the projector augmented wave method [10][11] as implemented in the GPAW code [12][13][14]. A grid of (3,3) for the finite difference stencils have been used together with a grid spacing of 0.18 Å and a minimum of 20

Structural development and energy dissipation in simulated silicon apices

• Samuel Paul Jarvis,
• Lev Kantorovich and
• Philip Moriarty

Beilstein J. Nanotechnol. 2013, 4, 941–948, doi:10.3762/bjnano.4.106

• stability of silicon tip apices by using density functional theory (DFT) calculations. We find that some tip structures - modelled as small, simple clusters - show variations in stability during manipulation dependent on their orientation with respect to the sample surface. Moreover, we observe that

• , more recently, submolecular investigations of planar molecules [11][12], have been revealed. In covalent systems in particular, density functional theory (DFT) calculations have been extremely successful in explaining the fundamental interactions that underpin NC-AFM experiments [2][3][13][14][15][16

Adsorption of the ionic liquid [BMP][TFSA] on Au(111) and Ag(111): substrate effects on the structure formation investigated by STM

• Benedikt Uhl,
• Florian Buchner,
• Dorothea Alwast,
• Nadja Wagner and
• R. Jürgen Behm

Beilstein J. Nanotechnol. 2013, 4, 903–918, doi:10.3762/bjnano.4.102

• comparable adsorption behavior. This is supported also by the results of density functional theory (DFT) calculations discussed below. These results can be compared with findings reported for other IL adsorption systems. For 1,3-dimethylimidazolium-[TFSA] ([MMIM][TFSA]) and 1-octyl-3-methylimidazolium-[TFSA

• ) [30][31], utilizing a combination of infrared reflection absorption spectroscopy (IRAS) and density functional theory (DFT) calculations. [OMIM][TFSA], which differs from [MMIM][TFSA] only by its longer alkyl chain, showed a coverage dependent adsorption geometry on Au(111): at coverages below 0.6 ML

Spontaneous dissociation of Co₂(CO)₈ and autocatalytic growth of Co on SiO₂: A combined experimental and theoretical investigation

• Kaliappan Muthukumar,
• Harald O. Jeschke,
• Roser Valentí,
• Evgeniya Begun,
• Johannes Schwenk,
• Fabrizio Porrati and
• Michael Huth

Beilstein J. Nanotechnol. 2012, 3, 546–555, doi:10.3762/bjnano.3.63

• irradiation of selected areas). To our knowledge, no systematic theoretical studies with in-depth DFT calculations on Co2(CO)8 adsorbed on different SiO2 surfaces are available. Therefore, we extent the study using density functional theory (DFT) calculations on slabs representing the various SiO2 surface

• flushed with dry nitrogen and evacuated again for image acquisition. Computational details We performed spin-polarized density functional theory (DFT) calculations within the generalized gradient approximation in the parametrization of Perdew, Burke and Ernzerhof (PBE) [35][36]. Corrections for long-range

Models of the interaction of metal tips with insulating surfaces

• Thomas Trevethan,
• Matthew Watkins and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2012, 3, 329–335, doi:10.3762/bjnano.3.37

• contaminated by the surface [7]. Plane-wave density-functional-theory (DFT) calculations employing a periodic metallic-tip model demonstrated that the Cr tip apex interacts most strongly with anions (Cl−) in the surface, and that these ions correspond to protrusions in the image. Thus these experiments and the

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

• Mikkel Strange and
• Kristian S. Thygesen

Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82

• length dependence: Gn = Gc exp(−βn). The main difference from standard density functional theory (DFT) calculations is a significant reduction of the contact conductance, Gc, due to an improved alignment of the molecular energy levels with the metal Fermi energy. The molecular orbitals involved in the

Distinction of nucleobases – a tip-enhanced Raman approach

• Regina Treffer,
• Xiumei Lin,
• Elena Bailo,
• Tanja Deckert-Gaudig and
• Volker Deckert

Beilstein J. Nanotechnol. 2011, 2, 628–637, doi:10.3762/bjnano.2.66

• atoms: The pyrimidine N1 and N3, the imidazole N7 and the N10 of the exocyclic NH2 group. N9 is the binding site to the ribose and therefore cannot bind to the metal nanoparticle. Density functional theory (DFT) calculations show changes in Raman band intensities and positions for the four respective

Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

• Jan Kučera and
• Axel Groß

Beilstein J. Nanotechnol. 2011, 2, 384–393, doi:10.3762/bjnano.2.44

• molecules, periodic density functional theory (DFT) calculations of the bare Au/ATP/Pd junction, assuming a () structure of the ATP molecules, were able to reproduce the experimentally observed downshift of the Pd DOS reasonably well [2][12] under the assumption that the amino groups of the ATP molecules