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Quantum Chemical studies CVD chemistry

Benzene molecule interacting with a TiC cluster to study CVD of TiC with benzene as carbon precursor


Quantum Chemistry is a great tool for accruing a deeper understanding of the details of the CVD chemistry. The research is focused towards detailed understanding of surface chemical effects in some important CVD processes e.g. the catalytic effect of H2S in CVD of Al2O3 and the chloride-based CVD process of SiC. This research is done in close collaboration with Professor Lars Ojamäe at Computational Chemistry at Linköping University.


Studying chemical vapor deposition processes with theoretical chemistry
H. Pedersen, S. D. Elliott
Theoretical Chemistry Accounts 133, 1476 (2014)

A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition
C. Århammar, F. Silvearv, A. Bergman, S. Norgren, H. Pedersen, R. Ahuja
Theoretical Chemistry Accounts 133, 1433 (2014)


Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations
E. Kalered, H. Pedersen, E. Janzén, L. Ojamäe
Theoretical Chemistry Accounts 132, 1403 (2013)


On the change of preferential growth orientation in chemical vapor deposition of titanium carbide by aromatic hydrocarbon precursors
H. Pedersen, C-C. Lin, L. Ojamäe

Journal of Vacuum Science and Technology A 31, 021507 (2013)


Understanding the catalytic effects of H2S on CVD-growth of α-alumina: Thermodynamic gas-phase simulations and density functional theory
A. Blomqvist, C. Århammar, H. Pedersen, F. Silvearv, S. Norgren, R. Ahuja
Surface and Coatings Technology 206, 1771 (2011)


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Last updated: 03/19/15