Issue 9, 2018

Small stoichiometric (MoS2)n clusters with the 1T phase

Abstract

Stoichiometric (MoS2)n clusters (n = 1–6) were systematically studied by density functional theory calculations with hybrid B3LYP and pure GGA PW91 functionals. The most stable structures of these clusters were obtained by global optimizations with a genetic algorithm. A triangle of Mo3 capped with a S atom was found to be a favourite building block, which can construct the most stable structures (or at least candidates) for n = 3–6 clusters. These types of structures can be viewed as fragments of MoS2 monolayer with the 1T phase, which is an important phase that has unique reactivity and conductivity properties. Electronic structures were analyzed by means of density of states and frontier molecular orbitals (FMOs), which suggest that both Mo and S contribute to the FMOs below the Fermi energy while Mo atoms contribute more toward the unoccupied FMOs.

Graphical abstract: Small stoichiometric (MoS2)n clusters with the 1T phase

Article information

Article type
Paper
Submitted
24 Nov 2017
Accepted
29 Jan 2018
First published
30 Jan 2018

Phys. Chem. Chem. Phys., 2018,20, 6365-6373

Small stoichiometric (MoS2)n clusters with the 1T phase

Y. Wang, J. Deng, X. Wang, J. Che and X. Ding, Phys. Chem. Chem. Phys., 2018, 20, 6365 DOI: 10.1039/C7CP07914A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements