个人简介

B.S., 1960, Georgia Institute of Technology Ph.D., 1964, Georgia Institute of Technology Postdoctoral research, 1963-65, Princeton University Alfred P. Sloan Fellow, 1969-71, Humboldt U.S. Senior Scientist, 1979-80

研究领域

Theoretical Chemistry

Fundamental studies of surface and interfacial phenomena are important to the understanding of the properties of materials and of catalytic processes. The major focus of our research program is the development and application of theoretical methods to determine the structure and reactivity of molecules adsorbed on solid surfaces with emphasis on electronic materials and heterogeneous catalysis. The structure of adsorbed molecules, dissociative chemisorption and surface reactions of coadsorbed species on metals and semiconductor surfaces are treated using first-principles theory. A new focus of our research is the photoemission of electrons from metals and oxides followed by electron attachment to adsorbed species or to molecules in aqueous solution near the interface with the solid. Current projects supported by the U.S. Department of Energy involve dissociation of water after electron attachment. Applications to catalytic systems include the adsorption and reaction of hydrocarbons, water, ammonia and other species on transition metal surfaces. Other projects involve bond activation of alkanes, H transfer reactions on transition metals and photoinduced processes at metal and oxide surfaces. Theoretical methods have been extended to treat heavy atom systems in which relativistic effects are important such as photochemical reactions on platinum surfaces. Collaborative research on semiconductor materials include mechanistic investigations of chemical vapor deposition on silicon and carbon surfaces, surface etching reactions, and effects of impurities in semiconductors. Molecular studies include the application of configuration interaction methods to the description of electronic spectra and properties of ground and excited electronic states, and the analysis of bonding and structural concepts. Part of our research program is devoted to theoretical work to improve the formalism and computer techniques required to treat complex electronic systems. Our group is active in both of these areas and in supercomputer and workstation applications.

近期论文

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C.-Y. Qin and J. L. Whitten, Adsorption of O, H, OH and H2O on Ag(100), J. Phys. Chem. B (2005), 109(18), 8852-8856. Kokh, Daria B.; Buenker, Robert J.; Liebermann, Heinz-Peter; Pichl, Lukas; Whitten, Jerry L. Theoretical Study of the CH2 + O Photodissociation of Formaldehyde Adsorbed on the Ag(111) Surface. Journal of Physical Chemistry B (2005), 109(38), 18070-18080. Lucovsky, Gerald; Fulton, C. C.; Zhang, Y.; Zou, Y.; Luning, J.; Edge, L. F.; Whitten, J. L.; Nemanich, R. J.; Ade, H.; Schlom, D. G.; Afanase'v, V. V.; Stesmans, A.; Zollner, S.; Triyoso, D.; Rogers, B. R. Conduction band-edge states associated with the removal of d-state degeneracy by the Jahn-Teller effect. IEEE Transactions on Device and Materials Reliability (2005), 5(1), 65-83. Daria B. Kokh, Robert J. Buenker, and Jerry L. Whitten. Trends in adsorption of open-shell atoms and small molecular fragments on the Ag(111) surface, Surface Science 600 (2006), 5104–5113 Qin, Changyong; Sremaniak, Laura S.; Whitten, Jerry L. CO adsorption on Ag(100) and Ag/MgO(100). Journal of Physical Chemistry B (2006), 110(23), 11272-11276. Laura S. Sremaniak, Jerry L. Whitten, Matthew J. Truitt, Jeffery L. White. Weak Hydrogen Bonding Can Initiate Alkane C-H Bond Activation in Acidic Zeolites, J. Phys. Chem. B (2006), 110, 20762-20764. C.M. Osburn, S.A. Campbell, A. Demkov, E. Eisenbraun, E. Garfunkel, T. Gustafsson, A.I. Kingon, J. Lee, D.J. Lichtenwalner, G. Lucovsky, T.P. Ma, J.P. Maria, V. Misra, R.J. Nemanich, G.N. Parsons, D.G. Schlom, S. Stemmer, R.M. Wallace, and J. Whitten. Materials and Processes for High k Gate Stacks: Results from the FEP Transition Center, ECS Transactions, 3(3), 389 (2006) L. S. Sremaniak and J. L. Whitten, Theoretical treatment of excited electronic states of adsorbates on metals: electron attachment to CO2 adsorbed on Pt(111), Surface Science, (2007), 601, 3755-3759. G. Lucovsky and J. L. Whitten, Metal Gate Electrodes: Theoretical Studies of Zr/ZrO2 and Hf/HfO2 interfaces, Surface Science (2007), 601, 4138-4143. Kokh, D. B.; Buenker, R. J.; Liebermann, H.-P.; Whitten, J. L. Theoretical Study of the Photoinduced C-H Bond Cleavage in Formaldehyde Adsorbed on the Ag(111) Surface, J. Phys. Chem. C. (2007) 111(27), 9914-9918. L. S. Sremaniak and J. L. Whitten, Theoretical treatment of excited electronic states of adsorbates on metals: electron attachment to CO2 adsorbed on K-modified Pt(111), Surface Science, 602 (4), 834-842, (2008). Yu Zhang and Jerry L. Whitten, Photoinduced dissociation of water and transport of H between silver clusters, J. Phys. Chem. A, 112, 6358-6363 (2008). Yu Zhang and J. L. Whitten, Photoemission into water adsorbed on metals: probing dissociative electron transfer using theory, International J. Quantum Chemistry (2009), 109(15), 3541-3551. B. N. Papas and J. L. Whitten, Dissociation of water on a palladium nanoparticle, International Journal of Quantum Chemistry, 110, 3072–3079 (2010). Takashi Tsuchiya and Jerry L. Whitten, Theoretical Study of the Molecular and Electronic Structures of TiO4H4, Ti2O7H6, and Ti2O6H4, J. Phys. Chem. C, 2011, 115 (5), pp 1635–1642. Takashi Tsuchiya and Jerry L. Whitten, Configuration interaction study of the ground and excited states of TiO2 ring structures, Journal of Chemical Physics, 134, 114701-7 (2011). Hyungtak Seo, L. Robert Baker, Antoine Hervier, Jinwoo Kim, J. L. Whitten, and Gabor A. Somorji, Generation of Highly n-Type Titanium Oxide Using Plasma Fluorine Insertion, Nano Lett., 2011, 11 (2), pp 751–756.