; Nagase, Shigeru] Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan
; [Zhou, Zhen] Nankai Univ, Inst Comp Sci, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China
; [Zhao, Yuliang] Chinese Acad Sci, Inst High Energy Phys, Lab Bioenvironm Effect Nanomat & Nanosafety, Beijing 100049, Peoples R China
; [Zhao, Yuliang] Natl Ctr Nanosci & Technol China, Beijing 100080, Peoples R China
; [Zhang, S. B.
; Chen, Zhongfang] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA
; [Chen, Zhongfang] Univ Puerto Rico, Dept Chem, Inst Funct Nanomat, San Juan, PR 00931 USA
The relationship between stabilities and shape configurations of carbon and boron nitride (BN) nanographenes (NGs) was studied at the B3LYP/6-31G* level of theory. The HOMO-LUMO energy gaps of rectangular-shaped carbon nanographenes (CNGs) decrease as the graphene sizes increase with a direct inverse dependence on the length of zigzag edge. Due to the double zigzag edge boundaries, the CNGs with long zigzag edges have open-shell singlet ground states; in contrast, the HOMO-LUMO energy gaps of BN nanographenes (BNNGs) have a weak dependence with size; all BNNGs have closed-shell singlet ground states, and those with long zigzag edges have slightly larger energy gaps. CNGs with long zigzag edges are less favorable energetically than their structural isomers with long armchair edges, while the BNNGs have the opposite preference. Chemical modifications that change the long zigzag edge into armchair type can efficiently stabilize the kinetically unstable CNGs (with open-shell singlet ground states) and modify their energy gaps.
Gao, XF,Zhou, Z,Zhao YL,et al. Comparative study of carbon and BN nanographenes: Ground electronic states and energy gap engineering[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2008,112(33):12677-12682.
Gao, XF.,Zhou, Z.,赵宇亮.,Zhao, YL.,Nagase, S.,...&Chen, ZF.(2008).Comparative study of carbon and BN nanographenes: Ground electronic states and energy gap engineering.JOURNAL OF PHYSICAL CHEMISTRY C,112(33),12677-12682.
Gao, XF,et al."Comparative study of carbon and BN nanographenes: Ground electronic states and energy gap engineering".JOURNAL OF PHYSICAL CHEMISTRY C 112.33(2008):12677-12682.