Theoretical studies of surface reactions on metals and electronic materials. Final report, December 1, 1993--May 15, 1996

PDF Version Also Available for Download.

Description

In order to achieve accurate energetics for surface reactions, first-principles calculations are performed using a cluster embedding theory. The projects dealing with hydrocarbon reactions and CO adsorption and dissociation on nickel and iron address fundamental questions related to surface reactivity. The study of the dissociation of methane on a nickel surface containing an iron atom is relevant to the use of methane for synthesis of other hydrocarbons and to the general topic of alkane reactivity. Studies of oxygen and sulfur containing compounds are designed to aid in the interpretation of structural and spectroscopic experiments. Silicon surface studies focus on several ... continued below

Physical Description

20 p.

Creation Information

Whitten, J.L. May 1, 1996.

Context

This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

Who

People and organizations associated with either the creation of this report or its content.

Author

Sponsor

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this report. Follow the links below to find similar items on the Digital Library.

Description

In order to achieve accurate energetics for surface reactions, first-principles calculations are performed using a cluster embedding theory. The projects dealing with hydrocarbon reactions and CO adsorption and dissociation on nickel and iron address fundamental questions related to surface reactivity. The study of the dissociation of methane on a nickel surface containing an iron atom is relevant to the use of methane for synthesis of other hydrocarbons and to the general topic of alkane reactivity. Studies of oxygen and sulfur containing compounds are designed to aid in the interpretation of structural and spectroscopic experiments. Silicon surface studies focus on several questions related to chemical vapor deposition reactions and growth of electronic materials. In collaborative work with experimental groups at N.C. State developing diagnostic techniques for monitoring film growth, influences on second harmonic generation arising from chemical modifications of interfaces are explored. The project involving diamond growth explores factors that influence the bonding of carbon to nickel surfaces and surface reactions on carbon. Studies of defects produced by H atom migration in amorphous silicon are related to the degradation of the photovoltaic properties of this material on continued exposure to light.

Physical Description

20 p.

Notes

OSTI as DE99001293

Source

  • Other Information: PBD: 1 May 1996

Language

Item Type

Identifier

Unique identifying numbers for this report in the Digital Library or other systems.

  • Other: DE99001293
  • Report No.: DOE/ER/45436--7
  • Grant Number: FG05-90ER45436
  • DOI: 10.2172/296693 | External Link
  • Office of Scientific & Technical Information Report Number: 296693
  • Archival Resource Key: ark:/67531/metadc676523

Collections

This report is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

What responsibilities do I have when using this report?

When

Dates and time periods associated with this report.

Creation Date

  • May 1, 1996

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

Description Last Updated

  • Nov. 5, 2015, 7 p.m.

Usage Statistics

When was this report last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 3

Interact With This Report

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Whitten, J.L. Theoretical studies of surface reactions on metals and electronic materials. Final report, December 1, 1993--May 15, 1996, report, May 1, 1996; United States. (digital.library.unt.edu/ark:/67531/metadc676523/: accessed September 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.