Accession Number : ADA325655

Title :   Silicon Etching and Growth Mechanisms via Ab Initio - Derived Surface Dynamics.

Descriptive Note : Final technical rept. 15 Feb 93-15 Feb 97,

Corporate Author : CALIFORNIA UNIV LOS ANGELES DEPT OF CHEMISTRY AND BIOCHEMISTRY

Personal Author(s) : Carter, Emily A.

PDF Url : ADA325655

Report Date : APR 1997

Pagination or Media Count : 10

Abstract : In the enclosed report, Dr. E. A. Carter summarizes her accomplishments during the four years associated with this grant. These include developments of new numerical methods for accurate quantum mechanical descriptions of molecules and a new algorithm for finding transition states for chemical reactions. The majority of the effort expended by Carter's group, however, was related to semiconductor surface chemistry. She developed a synergistic approach, combining ab initio quantum chemistry to obtain accurate energetics and chemical rate constants, with ab initio molecular dynamics to follow reaction pathways on short time scales and Monte Carlo simulations to follow reactions on long time scales. This allowed her to gain insight into SiGe alloy superlattice structures, etching of Si by fluorine, the rate limiting chemical vapor deposition process of desorption of H2 from Si, and dissociative chemisorption of NH3 on Si.

Descriptors :   *REACTION KINETICS, *QUANTUM CHEMISTRY, *SUPERLATTICES, *SEMICONDUCTORS, *SURFACE CHEMISTRY, *ENERGETIC PROPERTIES, ALGORITHMS, PHASE TRANSFORMATIONS, CHEMICAL VAPOR DEPOSITION, ALLOYS, MONTE CARLO METHOD, ETCHING, FLUORINE, NUMERICAL METHODS AND PROCEDURES, DESORPTION, MOLECULAR PROPERTIES, GERMANIUM ALLOYS, SILICON ALLOYS.

Subject Categories : Physical Chemistry
      Solid State Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE