Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material.
We have studied molecular structures and kinetic stabilities of M(N5)3 (M = Sc, Y) and M(N5)4 (M = Ti, Zr, Hf) complexes theoretically. All of these compounds are found to be stable with more than a 13 kcal/mol of kinetic barrier. In particular, Ti(N5)4 showed the largest dissociation energy of 173.0 kcal/mol and thermodynamic stability. This complex had a high nitrogen content (85% by weight), and a significantly high nitrogen to metal ratio (20:1) among the neutral M(N5)n species studied here and in the literature. Ti(N5)4 is thus forecasted to be a good candidate for a nitrogen-rich high-energy density material (HEDM). We reveal in further detail using ab initio molecular dynamics simulations that the dissociation pathways of M(N5)n involve the rearrangements of the bonding configurations before dissociation.
Graduate school of Energy Environment Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST) , 291 Daehakro, Daejeon 305-701, Korea.
Changhyeok
C
Choi
Agency for Defense Development , P.O Box 35-42, Yuseong, Daejeon 34186, Korea.
Hae-Wook
HW
Yoo
Graduate school of Energy Environment Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST) , 291 Daehakro, Daejeon 305-701, Korea.|Agency for Defense Development , P.O Box 35-42, Yuseong, Daejeon 34186, Korea.
Eun Mee
EM
Goh
Agency for Defense Development , P.O Box 35-42, Yuseong, Daejeon 34186, Korea.
Soo Gyeong
SG
Cho
Graduate school of Energy Environment Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST) , 291 Daehakro, Daejeon 305-701, Korea.
Yousung
Y
Jung