Energy Bands and Molecular Orbitals

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SUMMARY

The discussion focuses on the relationship between Molecular Orbitals (MO) and Energy Bands, emphasizing that Energy Bands arise from the increasing number of MOs due to interconnected atoms in a crystal structure. The participant highlights the contrasting conductive behaviors of potassium (K) and silicon (Si), noting that K has a fully filled σ state and an empty σ* state, while Si has partially filled ∏px and ∏py states. The confusion arises from the comparison of diatomic molecular diagrams with band structures of infinite crystals. To clarify these concepts, the discussion suggests studying Bloch's theorem and performing model calculations on one-dimensional systems.

PREREQUISITES
  • Understanding of Molecular Orbitals (MO)
  • Familiarity with Energy Band Theory
  • Knowledge of Bloch's Theorem
  • Basic concepts of solid-state physics
NEXT STEPS
  • Study Bloch's Theorem in detail
  • Conduct model calculations for one-dimensional atomic chains
  • Explore the differences between conductors and semiconductors
  • Research the implications of band structure in solid-state physics
USEFUL FOR

Students and researchers in solid-state physics, materials science, and chemistry who seek to understand the principles of conduction in materials through the lens of Molecular Orbitals and Energy Bands.

ABhattacharya
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Hello, a newbie here. I need to understand the relationship between MO and Energy Bands.

Although i have searched and researched about this topic in Google, but i am yet to understand this part clearly.

It is said that Energy Bands occur as the number of MO increase due to the various atoms that are interlinked in a crystal structure.

But i can't help but wonder.
While K has its σ state fully filled and its σ* state empty, and yet behaves as a conductor
But Si has ∏px and ∏py states partially filled which means when bands form, Si should have some bands which are partially filled and hence should be good conductors while Na should behave more of a semiconductor way... but it is just the opposite. Why?
 

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The diagram you show seems to be for diatomic molecules while the band structure refers to infinitely large crystals. Why do you think the two are comparable?
 
DrDu said:
The diagram you show seems to be for diatomic molecules while the band structure refers to infinitely large crystals. Why do you think the two are comparable?

Then what should i do to get a clearer picture of the MO and Energy Band conduction??
 

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