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Title: DFT Applied to Transition Metal Elements and Binaries.

Abstract

Abstract not provided.

Authors:
;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1404768
Report Number(s):
SAND2016-10089C
648120
DOE Contract Number:
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Proposed for presentation at the EMN meeting on Computation and Theory: Density Functional Theory and its applications held October 10-14, 2016 in Las Vegas, NV.
Country of Publication:
United States
Language:
English

Citation Formats

Wills, Ann Elisabet, and Decolvenaere, Elizabeth. DFT Applied to Transition Metal Elements and Binaries.. United States: N. p., 2016. Web.
Wills, Ann Elisabet, & Decolvenaere, Elizabeth. DFT Applied to Transition Metal Elements and Binaries.. United States.
Wills, Ann Elisabet, and Decolvenaere, Elizabeth. 2016. "DFT Applied to Transition Metal Elements and Binaries.". United States. doi:. https://www.osti.gov/servlets/purl/1404768.
@article{osti_1404768,
title = {DFT Applied to Transition Metal Elements and Binaries.},
author = {Wills, Ann Elisabet and Decolvenaere, Elizabeth},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2016,
month =
}

Conference:
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  • A computational study, using relativistic effective core potentials, is presented of transition metal-main group multiply bonded complexes, of interest in the context of catalysis and chemical vapor deposition of TM/MG materials. Model d{sup 0} transition metal complexes chosen are of the general form C1{sub n}ME where M = Zr (n = 2), Ta (n = 3), and W (n = 4). Main group elements of interest are the tetrels (E = C, Si, Ge, Sn), pnictogens (E = N, P, As, Sb), and chalcogens (E = O, S, Se, Te). A comparison between calculated metric data and available experimental datamore » for a wide range of TM=MG complexes will help in further assessing efficient computational approaches to TM complexes, particularly of the heavier MG elements, as a function of metal, ligand and level of theory. In the present work, restricted Hartree Fock (RHF) and Moeller-Plesset second order perturbation theory (MP2) wavefunctions were employed. In most cases there are small differences between RHF and MP2 calculated geometries with both methods showing good agreement with experimental data, suggesting these approaches will be suitable for the study of larger, more experimentally relevant models. Changes in ZrE bond lengths for E = chalcogen (upon going from RHF to MP2) suggest a fundamentally different description between the Zr-oxo bond and heavier chalcogens, a result supported by recent experimental data for a series of Zr-chalcogenidos. Computational results show similar behavior among the heavier pnictogen complexes, i.e., L{sub n}M=EH(E=P, As, Sb), suggesting that strategies used to synthesize phosphinidenes may be suitable in; the search for the first L{sub n}M=AsR and L{sub n}M=SbR complexes. Additionally, calculations suggest that design of ligand sets which yield linearly coordinated phosphinidenes (and presumably As and Sb analogues) will lead to phosphinidenes with stronger metal-pnictogen bonds and increased thermodynamic stability versus nonlinearly coordinated examples.« less
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  • The construction of grids that accurately reflect geologic structure and stratigraphy for computational flow and transport models poses a formidable task. Even with a complete understanding of stratigraphy, material properties, boundary and initial conditions, the task of incorporating data into a numerical model can be difficult and time consuming. Furthermore, most tools available for representing complex geologic surfaces and volumes are not designed for producing optimal grids for flow and transport computation. We have developed a modeling tool, GEOMESH, for automating finite element grid generation that maintains the geometric integrity of geologic structure and stratigraphy. The method produces an optimalmore » (Delaunay) tetrahedral grid that can be used for flow and transport computations. The process of developing a flow and transport model can be divided into three parts: (1) Developing accurate conceptual models inclusive of geologic interpretation, material characterization and construction of a stratigraphic and hydrostratigraphic framework model, (2) Building and initializing computational frameworks; grid generation, boundary and initial conditions, (3) Computational physics models of flow and transport. Process (1) and (3) have received considerable attention whereas (2) has not. This work concentrates on grid generation and its connections to geologic characterization and process modeling. Applications of GEOMESH illustrate grid generation for two dimensional cross sections, three dimensional regional models, and adaptive grid refinement in three dimensions. Examples of grid representation of wells and tunnels with GEOMESH can be found in Cherry et al. The resulting grid can be utilized by unstructured finite element or integrated finite difference models.« less