Fullerenes of increasing electron deficiency are designed, synthesized and evaluated in multicomponent surface architectures to ultimately build gradients in LUMO levels with nine components over 350 meV down to -4.22 eV.

We propose a series of icosahedral matryoshka clusters of A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd), which possess large HOMO-LUMO gaps (1.29 to 1.54 eV) and low formation energies (0.06 to 0.21 eV/atom). A global minimum search using a genetic algorithm and density functional theory calculations confirms that such onion-like three-shell structures are the ground states for these A21B12 binary clu...

The energy position of the lowest unoccupied molecular orbital (LUMO) in 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) and dimethyl-3,4,9,10-perylenetetracarboxilic diimide (DiMePTCDI) was determined by investigating the energy level alignment at molecular semiconductor/GaAs(100) interfaces. Interface dipoles are found to form at the interfaces of both organic materials and consequently...

The FT-IR (4000-400 cm) and FTRaman (4000-100 cm) spectra of 2-chloro-4-nitroaniline (2Cl4NA) have been recorded using Bruker IFS 66 V spectrometer. An ab initio HF(HF/6-311G(d,p) and DFT(B3LYP/6-311G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies,IR intensities and Raman activities. The study is extended to the HOMO LUMO analysis ...

Five benzimidazolyl functionalized linear and star-shaped molecules have been synthesized using Ullmann condensation methods. These molecules all possess deep LUMO energy levels and large HOMO-LUMO energy gaps ranging from 3.55 to 3.95 eV. All five compounds are fluorescent with emission in the UV region, and display high thermal and morphological stability. One of these star-shaped molecules, ...

Using an ab initio molecular-dynamics scheme ~the ‘‘fireball’’ scheme!, we determined the equilibrium structure of intermediate-size SinGem (n1m571) nanoclusters with and without hydrogen passivation on the surface. Due to the strong surface distortion, defect states are found to permeate the energy gap of SinGem clusters. However, the defect states are removed by adding H atoms on the surface ...

Through a cycloaddition reaction, fullerene (C60) was derivatized with a novel organic compound 5-(benzo[b]thiophen-3-yl)pyridine-3-carbaldehyde to form the processable and stable 3-(benzo[b]thiophene-3yl)-5-fullero-1-methylpyrrolidinepyridine (BTFP) compound. BTFP exhibits close similarities to phenyl-C61-butyric-acid-methyl-ester (PCBM) in terms of first reduction potential values (-0.62 and ...