Project Title: Structures of the ground state and low-lying excited states of Si2H

Faculty Sponsor: Jie Song

Department: Chemistry and Biochemistry



Project Description: Gas-phase silicon chemistry is fundamental to the semi-conductor industry, which is the accelerator of the computer industry. In chemical vapor deposition processes, silane (SiH4) could be transformed into many different isomers of silicon hydrides. Among them, silaethnyl (Si2H) has attracted many experimental and theoretical chemists because of their unique properties. First, it is difficult to determine its ground state. Different theory levels and basis sets may generate different conclusions. Experimental studies are not enough to make decision either. Second, its low-lying excited states may show significantly different structures. Elucidating these states could help us understand the bonding characteristics of carbon and silicon as well as the CVD process.   

Student Tasks & Responsibilities: Learn the computational chemistry software; Be able to work independently; Be able to perform the calculations; Be able to collect analyze the data; Be able to prepare the results and report to the faculty; Be able to prepare the abstract to be submitted to the national meeting and the draft of the poster presentation

Minimum Student Qualifications: Complete one-year Physical Chemistry

Proposed Starting Date: 09/01/2013

Proposed Ending Date: 04/30/2014