What is it about?

Advanced materals and novel nanostructures are realized by chemical vapor deposition (CVD) processes, in which the gas phase precursors react on a thermally activated growth substrate. Molecule-to-material conversion by CVD involves many complex chemical phenomena, which are still poorly understood and largely unexplored. The theoretical modeling of this process is, therefore, extremely challenging. Detailed insight in the molecule-to-material transformation processes can be achieved through the use of several advanced computational techniques and strict collaboration with experimentalists.

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Why is it important?

This perspective article shows that modelling and calculations, expecially molecular dynamics, can be extremely useful to understand the mechanisms driving the transformation of molecules in functional materials in chemical vapor deposition processes.


Nowadays, CVD technologies are mainly based on empirical knowledge, because a rigorous theoretical modeling is very difficult. Addressing this challenge is fundamental for achieving a knowledge-inspired design of new fabrication strategies for novel materials. Additionally, it might also contribute to further development in theoretical methodologies.

Gloria Tabacchi
university of insubria

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This page is a summary of: Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory, International Journal of Quantum Chemistry, July 2013, Wiley,
DOI: 10.1002/qua.24505.
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