Electronic structure and properties of the carbonyls TiCO and Ti7CO and carbenes TiCH2 and Ti7CH2 by density functional methods

✍ Scribed by Ramon M. Sosa; Patricia Gardiol

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 156 KB
• Volume: 65
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)65:1<65::aid-qua7>3.0.co;2-z

✦ Synopsis

Density functional theory DFT calculations of the electronic structure and properties of clusters of one and seven Ti atoms interacting with CO and CH are 2 Ž reported because of their importance in heterogeneous catalysis especially in . Ž . Fischer᎐Tropsch synthesis . The local spin-density approximation LSDA , i.e., Slater's exchange functional coupled to the Vosko᎐Wilk᎐Nussair correlation functional, as well Ž . as the generalized-gradient approximation GGA , using Becke's 1988 exchange functional Ž . and Perdew's 1986 correlation functional BP method were applied to the study of the Ž . clusters using a triple-zeta plus polarization TZP basis set. Triplet and quintuplet states of the clusters were studied, and the dissociation energies are provided. The DFT results are compared with other values available in the literature and found to be of reasonable accuracy.