Project Title: Theoretical Studies of a New Type of High-Energy Density Materials (HEDMs)

Faculty Sponsor: Jie Song

Department: Chemistry and Biochemistry



Project Description: High-energy density materials (HEDMs) have received a lot of experimental and theoretical attentions a few decades ago. One important kind of these materials involves a CO2 or CN2 ring (like O2CO2 or N2CN2). In addition to their mesta-stability, their unique structures also attracts chemists to understand its bonding structure. The subsequent studies found two Cs at the center could stabilize both CO2 rings. However, N2CCN2 shows different properties. In this study, the structure of N2CCO2 will be investigated theoretically: the equilibrium structures will be located, the properties of excited states will be studied, the decomposition paths will be investigated, and the potential usage as HEDMs will be evaluated.

Student Tasks & Responsibilities:

1. learn how to use the computational chemistry software;
2. learn how to run calculations;
3. learn how to retrieve data from calculations;
4. learn how to interpret data with the help of the faculty;
5. learn how to prepare the poster presentation at the professional conferences.

Minimum Student Qualifications: Chemistry or biochemistry; Excellent grade in general chemistry; completion of physical chemistry.