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Band Theory

Band Theory

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...

Valence Bond Theory

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than...

Energy Bands in Solids

Energy Bands in Solids

Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

Semiconductors

Semiconductors

There is variation in the electrical conductivity of materials - metals, semiconductors, and insulators that are showcased with the help of the energy band diagrams.
Metals such as copper (Cu), zinc (Zn), or lead (Pb) have low resistivity and feature conduction bands that are either not fully occupied or overlap with the valence band, making a bandgap non-existent. This allows electrons in the highest energy levels of the valence band to easily transition to the conduction band upon gaining...

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Related Experiment Video

Updated: Apr 19, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Towards double-functionalized small diamondoids: selective electronic band-gap tuning.

Bibek Adhikari¹, Maria Fyta

¹Institute for Computational Physics, University of Stuttgart, Allmandring 3, D-70569 Stuttgart, Germany.

|December 31, 2014

Summary

This summary is machine-generated.

Diamondoids, nanoscale diamond structures, were modified by doping and functionalization. Double functionalization proved most effective for tuning electronic properties like band-gap for nanotechnological applications.

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Area of Science:

Materials Science
Quantum Chemistry
Nanotechnology

Background:

Diamondoids are hydrogen-terminated nanoscale diamond-like cage structures.
They exhibit diverse sizes and potential for modifications.

Purpose of the Study:

To investigate structural alterations and the impact of doping and functionalization on diamondoid electronic properties.
To explore modifications from adamantane to heptamantane.

Main Methods:

Quantum mechanical calculations were employed for a self-consistent study.
Doping with B, N, Si, O, P and functionalization with amine and thiol groups were performed.
Isomeration effects in tetramantane were also analyzed.

Main Results:

Doping and single/double functionalization significantly altered electronic properties.
Double functionalization demonstrated higher efficiency in tuning the electronic band-gap.
Modified diamondoids show promise for nanotechnological applications.

Conclusions:

Structural modifications, particularly double functionalization, are key to tailoring diamondoid electronic properties.
These modified diamondoids hold potential for advanced nanotechnology.