The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Functionalization of Single-Layer MoS2 Honeycomb Structures
Open accessAbstract
Based on first-principles plane-wave calculations, we studied the functionalization of the two-dimensional single-layer MoS 2 structure through adatom adsorption and vacancy defect creation. Minimum-energy adsorption sites were determined for 16 different adatoms, each of which gives rise to diverse properties. Bare, single-layer MoS 2, which is normally a nonmagnetic, direct-band-gap semiconductor, attains a net magnetic moment upon adsorption of specific transition-metal atoms, as well as silicon and germanium atoms. The localized donor and acceptor states in the band gap expand the utilization of MoS 2 in nanoelectronics and spintronics. Specific adatoms, such as C and O, attain significant excess charge upon adsorption onto single-layer MoS 2, which might be useful for tribological applications. Each MoS 2 triple vacancy created in a single layer of MoS 2 gives rise to a net magnetic moment, whereas other vacancy defects related to Mo and S atoms do not influence the nonmagnetic ground state. The present results are also relevant for the surface of graphitic MoS 2 .
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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Projector augmented-wave method
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A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Identification of Active Edge Sites for Electrochemical H 2 Evolution from MoS 2 Nanocatalysts
Jaramillo, T. F., Jørgensen, K. P., Bonde, J., Nielsen, J. H., Horch, S., & Chorkendorff, I. (2007) · Science · doi:10.1126/science.1141483 · Cited by 6,100
Biomimetic Hydrogen Evolution: MoS 2 Nanoparticles as Catalyst for Hydrogen Evolution
Hinnemann, B., Moses, P. G., Bonde, J., Jørgensen, K. P., Nielsen, J. H., Horch, S., Chorkendorff, I., & Nørskov, J. K. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0504690 · Cited by 4,065
Cited by
Johari, P., & Shenoy, V. B. (2012) · ACS Nano · doi:10.1021/nn301320r · Cited by 992
Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field
Yue, Q., Shao, Z., Chang, S., & Li, J. (2013) · Nanoscale Research Letters · doi:10.1186/1556-276x-8-425 · Cited by 734
A Comparative Study of Lattice Dynamics of Three- and Two-Dimensional MoS2
Ataca, C., Topsakal, M., Aktürk, E., & Ciraci, S. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp205116x · Cited by 353
Self-citationGraphene and MoS2 interacting with water: A comparison by ab initio calculations
Levita, G., Restuccia, P., & Righi, M. C. (2016) · Carbon · doi:10.1016/j.carbon.2016.06.072 · Cited by 147
Metadata
- Authors
- Ataca, C., & Ciraci, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-06-22
- Volume
- 115
- Issue
- 27
- Pages
- 13303-13311
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2028181954
- Cited by
- 541
- References
- 7
- FWCI
- 15.96
- Type
- journal article
- Language
- en
- Open access
- green
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