TY - JOUR
T1 - Does Twinning Impact Structure/Property Relationships in Diamond Nanoparticles?
AU - Barnard, Amanda S.
AU - Opletal, George
AU - Chang, Shery L.Y.
N1 - Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/4/18
Y1 - 2019/4/18
N2 - Although the majority of computational predictions of the properties of diamond nanoparticles (nanodiamonds) are based on sets of exclusively single-crystal structures, most experimental observations contain twins. The influence of twins is difficult to characterize computationally since they are metastable and their relative stability will depend on the thermochemical conditions. The properties of entire samples of nanodiamonds will also depend on how many twins there actually are. In this study, we have used a combination of electronic structure simulations, ab initio thermodynamics, and a simple statistical method called ensemble filtering to investigate the probability of twinning in nanodiamond and their impact on charge transfer properties such as the ionization potential, the electron affinity, and the electronic band gap. We find that, provided some degree of control can be exercised over the surfaces, increasing the number of twinned particles in samples could shift the selectivity of the electron affinity and the band gap and could greatly improve the quality of samples by decreasing the bandwidth, improving the sensitivity and specificity.
AB - Although the majority of computational predictions of the properties of diamond nanoparticles (nanodiamonds) are based on sets of exclusively single-crystal structures, most experimental observations contain twins. The influence of twins is difficult to characterize computationally since they are metastable and their relative stability will depend on the thermochemical conditions. The properties of entire samples of nanodiamonds will also depend on how many twins there actually are. In this study, we have used a combination of electronic structure simulations, ab initio thermodynamics, and a simple statistical method called ensemble filtering to investigate the probability of twinning in nanodiamond and their impact on charge transfer properties such as the ionization potential, the electron affinity, and the electronic band gap. We find that, provided some degree of control can be exercised over the surfaces, increasing the number of twinned particles in samples could shift the selectivity of the electron affinity and the band gap and could greatly improve the quality of samples by decreasing the bandwidth, improving the sensitivity and specificity.
UR - http://www.scopus.com/inward/record.url?scp=85065292460&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.9b00142
DO - 10.1021/acs.jpcc.9b00142
M3 - Article
SN - 1932-7447
VL - 123
SP - 11207
EP - 11215
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 17
ER -