A first-principles investigation on the hydrogen bond interaction in DATB

作者：Chen Fang; Zhang Hong^*; Zhao Feng; Li Qi lei; Qu Jian ying

来源：Journal of Molecular Structure (Theochem), 2008, 864(1-3): 89-92.

DOI：10.1016/j.theochem.2008.06.013

• electronic property
• hydrogen bond
• DATB
• population analysis

A theoretical study of electronic properties of the monoclinic DATB is performed using density-functional theory (DFT). The band structure (BS) and the total density of state (TDOS) are presented. The bands of DATB crystal are very flat with energy gap about 2.0 eV, indicating that overlap between orbitals on neighboring molecule is limited. The atomic orbit projected density of state (PDOS) from p-type orbit of C, N, O and s-type orbit of H are addressed. It shows that the structure of DATB crystal possesses C-NO center dot center dot center dot HN-C and C-NO center dot center dot center dot H-C intramolecular hydrogen-bonding by analyzing the PDOS. The Mulliken population analysis on atomic charges is also discussed.

• 出版日期2008-9-15
• 单位中国工程物理研究院; 四川大学; 中国工程物理研究院流体物理研究所