Modeling for New Zeolitic Imidazolate Framework Topologies : 3 Mechanical Stability , Electronic Structure , and CO 2 Selectivity

2 Modeling for New Zeolitic Imidazolate Framework Topologies: 3 Mechanical Stability, Electronic Structure, and CO2 Selectivity 4 Hieu T. Hoang,† Ha L. Nguyen,*,†,‡ Thang B. Phan,† Sareeya Bureekaew, Yoshiyuki Kawazoe, 5 Duc Nguyen-Manh, and Hung M. Le*,† 6 †Center for Innovative Materials and Architectures (INOMAR), Vietnam National University, Ho Chi Minh City 721337, Vietnam 7 ‡Center for Research Excellence in Nanotechnology (CENT), King Fahd University of Petroleum and Minerals, Dhahran 31261, 8 Saudi Arabia 9 Department of Chemical and Biomolecular Engineering, School of Energy Science and Engineering, Vidyasirimedhi Institute of 10 Science and Technology, Rayong 21210, Thailand 11 New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8579, Japan 12 Culham Centre for Fusion Energy, United Kingdom Atomic Energy Authority, Culham Science Centre, Abingdon OX14 3DB, 13 United Kingdom