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- Gennady L. Gutsev, M. D. Mochena, Charles W Bauschlicher
- The journal of physical chemistry. A
- 2006

Electronic and geometrical structures of Mn(3)-Mn(10) together with their singly negatively and positively charged ions are computed using density functional theory with generalized gradient approximation. The ground-state spin multiplicities in the neutral series are 16, 21, 4, 9, 6, 5, 2, and 5, for Mn(3)-Mn(10), respectively. Thus, there is a transition… (More)

- Gennady L. Gutsev, M. D. Mochena, Charles W Bauschlicher
- International Conference on Computational Science
- 2006

- Sze-Shiang Feng, M. D. Mochena
- Journal of physics. Condensed matter : an…
- 2005

Using a one-orbital model of hole-doped manganites, we show with the help of the Holstein-Primakov transformation that finite Hund's coupling is responsible for the spin-wave softening in the ferromagnetic B-phase manganites. We obtain an analytical result for the spin-wave spectrum for [Formula: see text]. In the limit of infinite Hund's coupling, the… (More)

- Gennady L. Gutsev, M. D. Mochena, E . D . Johnson, Charles W Bauschlicher
- The Journal of chemical physics
- 2006

Electronic and geometrical structures of iron clusters with associative (FeNO, Fe2NO, Fe3NO, Fe4NO, Fe5NO, and Fe6NO) and dissociative (OFeN, OFe2N, OFe3N, OFe4N, OFe5N, and OFe6N) attachments of NO, as well as the corresponding singly negatively and positively charged ions, are computed using density functional theory with generalized gradient corrections.… (More)

- Gennady L. Gutsev, M. D. Mochena, Charles W Bauschlicher
- Journal of nanoscience and nanotechnology
- 2006

Electronic and geometrical structures of Fe4Cn(CO)m (n + m < or = 6) and their singly negatively and positively charged ions are computed using density functional theory with generalized gradient approximation. Isomers with CO bonded directly to the cluster iron atoms and bonded to a carbon atom chemisorbed on the cluster surface are optimized for the… (More)

- Gennady L. Gutsev, E . D . Johnson, M. D. Mochena, Charles W Bauschlicher
- The Journal of chemical physics
- 2008

Electronic and geometrical structures of neutral, negatively, and positively charged (GaAs)n clusters are computed using density functional theory with generalized gradient approximation. All-electron computations are performed on (GaAs)2-(GaAs)9 while effective core potentials (ECPs) are used for (GaAs)9-(GaAs)15. Calibration calculations on GaAs and… (More)

- Gennady L. Gutsev, M. D. Mochena, Puru Jena, Charles W Bauschlicher, Harry Partridge
- The Journal of chemical physics
- 2004

The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along with their singly negatively and positively charged ions are assigned based on the results of… (More)

- Gennady L. Gutsev, M. D. Mochena, Charles W Bauschlicher, W-J Zheng, Owen C Thomas, Kit H Bowen
- The Journal of chemical physics
- 2008

We have computed the electronic and geometrical structures of thirteen atom manganese clusters in all three charge states, Mn(13) (-), Mn(13) (+), and Mn(13) by using density functional theory with the generalized gradient approximation. Our results for Mn(13) (-) are compared with our anion photoelectron spectrum of Mn(13) (-), published in this paper. Our… (More)

- Gennady L. Gutsev, Ray H. O'Neal, Bibhas Saha, M. D. Mochena, E . D . Johnson, Charles W Bauschlicher
- The journal of physical chemistry. A
- 2008

The electronic and geometrical structures of the lowest triplet states of (GaAs) n clusters ( n = 2-16) are studied using density functional theory with generalized gradient approximation (DFT-GGA). It is found that the triplet-state geometries are different from the corresponding singlet-state geometries; for n = 2-8, 10, and 11, the triplets and singlets… (More)

A brief review of theory of ferromagnetism of diluted magnetic semiconductors of the form (A, Mn) B based on the double exchange model is first given. A systematic investigation of the phenomena extending the current theory is outlined. We begin with an investigation of regions of instability of the nonmagnetic towards the ferromagnetic state of a system of… (More)