TY - JOUR
T1 - Controlling the Rotational Barrier of Single Porphyrin Rotors on Surfaces
AU - Zhang, Qiushi
AU - Pang, Rui
AU - Luo, Tengfei
AU - VAN HOVE, M. A.
N1 - Funding Information:
We acknowledge financial support from the Collaborative Research Fund of the Research Grants Council of Hong Kong (Grant No. C2014-15G). We acknowledge the High Performance Cluster Computing Centre (HPCCC) in Hong Kong Baptist University and the Tianhe-2 cluster at the National Supercomputer Center in Guangzhou, China for providing the computational resources. ICTS and HPCCC are supported by the HKBU Institute of Creativity, which is sponsored by the Hung Hin Shiu Charitable Foundation. We also acknowledge financial support from the National Science Foundation (1706039), Post-Doctor Foundation (2019M652559), and the National Natural Science Foundation Youth Project (11704342).
PY - 2020/2/13
Y1 - 2020/2/13
N2 - Artificial molecular machines have played an indispensable role in many chemical and biological processes in recent decades. Among all kinds of molecular machines, molecular rotor systems have attracted increasing attention. In this work, we used density functional theory (DFT) calculations to investigate the rotational behaviors of on-surface molecular rotors based on porphyrin, which is a species of molecule with wide biological and chemical compatibilities. Moreover, our comparative studies demonstrate that macrocycle metalation, supporting substrate replacement, and functional group substitutions can effectively modify the rotational barrier of porphyrin rotors. We believe that these modification methods can further guide the path to achieve highly controllable on-surface molecular rotor systems in future applications.
AB - Artificial molecular machines have played an indispensable role in many chemical and biological processes in recent decades. Among all kinds of molecular machines, molecular rotor systems have attracted increasing attention. In this work, we used density functional theory (DFT) calculations to investigate the rotational behaviors of on-surface molecular rotors based on porphyrin, which is a species of molecule with wide biological and chemical compatibilities. Moreover, our comparative studies demonstrate that macrocycle metalation, supporting substrate replacement, and functional group substitutions can effectively modify the rotational barrier of porphyrin rotors. We believe that these modification methods can further guide the path to achieve highly controllable on-surface molecular rotor systems in future applications.
UR - http://www.scopus.com/inward/record.url?scp=85079345775&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.9b09986
DO - 10.1021/acs.jpcb.9b09986
M3 - Journal article
C2 - 31958369
AN - SCOPUS:85079345775
SN - 1520-6106
VL - 124
SP - 953
EP - 960
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 6
ER -