TY - JOUR
T1 - A theoretical investigation on the Ti ( H2 O )n0, 1 + ( n = 1 s(-) 5 ) clusters by density functional theory methods
AU - Han, Ju Guang
AU - Morales, J. A.
N1 - Funding Information:
The authors are indebted to Dr. Yunan Yan and Dr. Buddhadev Maiti (both at Texas Tech University) for their valuable and kindly assistance during the preparation of this manuscript for publication. This research was supported in part by The Robert A. Welch Foundation Grant D-1539 and by an award from the Research Corporation. Also, acknowledgement is made to the donors of The American Chemical Society Petroleum Research fund for partial support of this research.
PY - 2006/4/21
Y1 - 2006/4/21
N2 - The first systematic study of the Ti ( H2 O )n0, 1 + ( n = 1 s(-) 5 ) series of clusters is herein presented at the level of the DFT B3LYP method in conjunction with electron core potential basis sets. The investigated structures are relevant for laser-induced and laser-ablation syntheses of titanium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calculated properties include optimal geometries, total energies, bond lengths, bond angles, natural orbital population analysis charges, and hydration dissociation energies inter alia. Present results reveal a strict correlation between the clusters total energy and their spin state. Without exception, the most stable neutral (cation) clusters Ti ( H2 O )1 s(-) 50 + [ Ti ( H2 O )1 s(-) 51 + ] are those with spin state S = 1 (S = 3/2). Comparisons with a few available theoretical results show good agreement.
AB - The first systematic study of the Ti ( H2 O )n0, 1 + ( n = 1 s(-) 5 ) series of clusters is herein presented at the level of the DFT B3LYP method in conjunction with electron core potential basis sets. The investigated structures are relevant for laser-induced and laser-ablation syntheses of titanium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calculated properties include optimal geometries, total energies, bond lengths, bond angles, natural orbital population analysis charges, and hydration dissociation energies inter alia. Present results reveal a strict correlation between the clusters total energy and their spin state. Without exception, the most stable neutral (cation) clusters Ti ( H2 O )1 s(-) 50 + [ Ti ( H2 O )1 s(-) 51 + ] are those with spin state S = 1 (S = 3/2). Comparisons with a few available theoretical results show good agreement.
KW - Density functional theory
KW - Electron core potential
KW - Titanium-water clusters
UR - http://www.scopus.com/inward/record.url?scp=33646049078&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2005.09.023
DO - 10.1016/j.chemphys.2005.09.023
M3 - Article
AN - SCOPUS:33646049078
SN - 0301-0104
VL - 323
SP - 249
EP - 258
JO - Chemical Physics
JF - Chemical Physics
IS - 2-3
ER -