Elaborate and exhaustive first principles calculations were carried out to screen the novel properties of a series of acene fused buckybowls. The acene fused compounds exhibit hole transport property due to their higher electron injection and lower hole transport barrier relative to the work function potential of Au electrodes. The higher HOMO and lower LUMO energy levels suggest lower hole and...

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...

Nitrous oxide (N2O) is known as an important "greenhouse gas" but also a scavenger of hydrated electron and a source of OH radical. While there has been considerable interesting research on the electron attachment to N2O in the gas phase, the presence of solvent molecules will significantly alter the electron affinity, molecular structure and chemical reactivity of N2O. Ab initio calculations o...

We report the first experimental determination of the electron affinity of gallium. The experiment was performed using the laser photodetachment electron spectrometry technique. Photoelectron kinetic energy spectra from Cu− and O− were used to calibrate the energy scale for the Ga− photoelectron energy spectra. The electron affinity was determined to be 0.43±0.03 eV. This measurement is compare...

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

The electron affinity (EA) of the superheavy element Og is calculated by use relativistic Fock-space coupled cluster (FSCC) and configuration interaction methods. FSCC operator expansion includes single, double, triple excitations treated in a nonperturbative manner. Gaunt retardation electron-electron interactions are taken into account. Both methods yield results that agreement with each othe...

Using photoelectron spectroscopy, we interrogate the cyclic furanide anion (C(4)H(3)O(-)) to determine the electron affinity and vibrational structure of the neutral furanyl radical and the term energy of its first excited electronic state. We present the 364-nm photoelectron spectrum of the furanide anion and measure the electron affinity of the X̃(2)A(') ground state of the α-furanyl radical t...

chemical hardness (), absolute electronegativity (), and electrophilicity () have importantapplications in inorganic chemistry. these concepts are defined quantitatively as � � �� � ����,� � �� � ����, � � ������where i is the ionization energy and a is the electron affinity. in thisstudy, graphical method was used to see the relation of electron configuration with chemicalhardness, absolute...