Can an element form a two-dimensional nanosheet of type 15 pentagons?

Generalized Gradient Approximation Made Simple

Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824 · see citing works

Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652 · see citing works

Projector augmented-wave method

Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732 · see citing works

From ultrasoft pseudopotentials to the projector augmented-wave method

Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307 · see citing works

Special points for Brillouin-zone integrations

Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721 · see citing works

Electric Field Effect in Atomically Thin Carbon Films

Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Zhang, Y., Dubonos, S. V., Grigorieva, I. V., & Firsov, A. A. (2004) · Science · doi:10.1126/science.1102896 · Cited by 66,834 · see citing works

Self-Consistent Equations Including Exchange and Correlation Effects

Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135 · see citing works

Inhomogeneous Electron Gas

Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541 · see citing works

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Giannozzi, P., Stefano Baroni, A., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,336 · see citing works

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N., & Strano, M. S. (2012) · Nature Nanotechnology · doi:10.1038/nnano.2012.193 · Cited by 16,374 · see citing works

First principles methods using CASTEP

Clark, S. J., Segall, M., Pickard, C. J., Hasnip, P. J., Probert, M. I. J., Refson, K., & Payne, M. C. (2005) · Zeitschrift für Kristallographie - Crystalline Materials · doi:10.1524/zkri.220.5.567.65075 · Cited by 14,674 · see citing works

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients

Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.1045 · Cited by 9,693 · see citing works

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

Vogt, P., Padova, P. D., Quaresima, C., Avila, J., Frantzeskakis, E., Asensio, M. C., Resta, A., Ealet, B., & LAY, G. L. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.155501 · Cited by 3,902 · see citing works

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

Mannix, A. J., Zhou, X., Kiraly, B., Wood, J. D., Alducin, D., Myers, B. D., Liu, X., Fisher, B., Santiago, U., Guest, J. R., et al. (2015) · Science · doi:10.1126/science.aad1080 · Cited by 2,732 · see citing works

ABINIT: First-principles approach to material and nanosystem properties

Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., François Bottin, A., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., et al. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.07.007 · Cited by 2,676 · see citing works

Recent Advances in Two-Dimensional Materials beyond Graphene

Bhimanapati, G. R., Lin, Z., Meunier, V., Jung, Y., Cha, J. J., Das, S., Xiao, D., Son, Y., Strano, M. S., Cooper, V. R., et al. (2015) · ACS Nano · doi:10.1021/acsnano.5b05556 · Cited by 2,647 · see citing works

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-017-0035-5 · Cited by 1,863 · see citing works

Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene

Dávila, M. E., Xian, L., Cahangirov, S., et al. (2014) · New Journal of Physics · doi:10.1088/1367-2630/16/9/095002 · Cited by 1,612 · see citing works

Penta-graphene: A new carbon allotrope

Zhang, S., Zhou, J., Wang, Q., Chen, X., Kawazoe, Y., & Jena, P. (2015) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1416591112 · Cited by 1,583 · see citing works

The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry.

Pitzer, K. S. (1960) · Journal of the American Chemical Society · doi:10.1021/ja01500a088 · Cited by 1,011 · see citing works

Two-Dimensional Boron Monolayer Sheets

Wu, X., Dai, J., Zhao, Y. R., Zhuo, Z., Yang, J., & Zeng, X. C. (2012) · ACS Nano · doi:10.1021/nn302696v · Cited by 883 · see citing works

Computational Screening of 2D Materials for Photocatalysis

Singh, A. K., Mathew, K., Zhuang, H. L., & Hennig, R. G. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/jz502646d · Cited by 825 · see citing works

Can Two-Dimensional Boron Superconduct?

Penev, E. S., Kutana, A., & Yakobson, B. I. (2016) · Nano Letters · doi:10.1021/acs.nanolett.6b00070 · Cited by 515 · see citing works

Crystal Structures: A Working Approach

Duffin, W. J. (1974) · Physics Bulletin · doi:10.1088/0031-9112/25/6/039 · Cited by 426 · see citing works

Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct‐Gap Semiconductor with High and Anisotropic Carrier Mobility

Dai, J., & Zeng, X. C. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201502107 · Cited by 300 · see citing works

Electronic Structure

Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 272 · see citing works

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

Choudhary, K. K., Kalish, I., Beams, R., & Tavazza, F. (2017) · Scientific Reports · doi:10.1038/s41598-017-05402-0 · Cited by 255 · see citing works

Two-Dimensional Boron Polymorphs for Visible Range Plasmonics: A First-Principles Exploration

Huang, Y., Shirodkar, S. N., & Yakobson, B. I. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b10329 · Cited by 186 · see citing works

CaP3: A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility

Lü, N., Zhuo, Z., Guo, H., et al. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b00595 · Cited by 150 · see citing works

Electronic structures of single-layer boron pnictides

Zhuang, H. L., & Hennig, R. G. (2012) · Applied Physics Letters · doi:10.1063/1.4758465 · Cited by 141 · see citing works

Simulation Evidence of Hexagonal‐to‐Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide‐Range Tunable Direct Bandgap

Li, L., Li, P., Lü, N., et al. (2015) · Advanced Science · doi:10.1002/advs.201500290 · Cited by 61 · see citing works

Computational Discovery, Characterization, and Design of Single-Layer Materials

Zhuang, H. L., & Hennig, R. G. (2014) · JOM · doi:10.1007/s11837-014-0885-3 · Cited by 45 · see citing works

Video Copy Detection Using Spatio-Temporal CNN Features

Zhou, Z., Chen, J., Yang, C.-N., & Sun, X. (2019) · IEEE Access · doi:10.1109/access.2019.2930173 · Cited by 18 · see citing works

First principles study of P-doped borophene as anode materials for lithium ion batteries

Chen, H., Zhang, W., Tang, X., et al. (2017) · Applied Surface Science · doi:10.1016/j.apsusc.2017.08.178 · Cited by 100 · see citing works

NO adsorption studies on silicene nanosheet: DFT investigation

Chandiramouli, R., Srivastava, A., & Nagarajan, V. (2015) · Applied Surface Science · doi:10.1016/j.apsusc.2015.05.166 · Cited by 133 · see citing works

Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series

Yang, G., & Wu, K. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b08810 · Cited by 12 · see citing works

2D Elemental Nanomaterials Beyond Graphene

Vishnoi, P., Pramoda, K., & Rao, C. N. R. (2019) · ChemNanoMat · doi:10.1002/cnma.201900176 · Cited by 95 · see citing works

Borophene nanosheet molecular device for detection of ethanol – A first-principles study

Nagarajan, V., & Chandiramouli, R. (2017) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2017.02.023 · Cited by 80 · see citing works