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  • Journal article
    Zhou H, Mallia G, Harrison NM, 2025,

    Influences of Basis Set and Electronic Exchange-Correlation on Low-Frequency Vibrations and Stability of Paracetamol Polymorphs

    , JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 21, Pages: 9832-9843, ISSN: 1549-9618
  • Journal article
    Mustafa ANM, Greenacre V, Zhou H, Thomas S, Yin T, Alodan S, Noori YJ, Mallia G, Harrison NM, Reid G, Bartlett PN, Groot KD, Ramadan S, Petrov PK, Klein Net al., 2025,

    Probing defect formation in sulfur-annealed graphene for TMDC integration

    , NANOSCALE, Vol: 17, Pages: 20504-20518, ISSN: 2040-3364
  • Journal article
    Rowe J, Shen S, de Alcântara ACS, Skaf MS, Dini D, Harrison NM, Hansen U, Buehler MJ, Abel RLet al., 2025,

    Integrating computational and experimental advances in bone multiscale mechanics

    , Progress in Materials Science, Vol: 153, ISSN: 0079-6425

    Decades of bone research have revealed the intricate hierarchical structures in bone, from the nanoscale building blocks of collagen and mineral to the complex micro-architecture and macro-geometry. Multiscale architecture confers bones their incredible toughness and strength that enables us to move through our daily lives. However, childhood and adult diseases can cause bone fragility and subsequent fractures, leading to disability, and mortality. A foundational understanding of bone mechanics across disparate scales is critical to improve the diagnosis and management of such diseases. At present, we have limited knowledge of how macroscale deformations that occur during everyday movement are transferred down to the nanoscale in order to resist fracture, especially due to historic limitations in measuring nanoscale mechanics experimentally. Recent advances in both experimental and computational tools are equipping researchers to probe the nanoscale for the first time. Here we provide a timely review of existing and next-generation experimental and computational tools and offer new perspectives on how to leverage the strengths of each approach to overcome the limitations of others. We focus on bone structure ranging from atomistic phenomena to microscale mineralized fibril interactions to build a bottom-up understanding of continuum bone mechanics and accelerate research towards impactful clinical translation.
  • Journal article
    Zhou H, Mallia G, Harrison NM, 2025,

    <i>Ab initio</i> simulation of molecular crystal regrowth of paracetamol from solution

    , MATERIALS HORIZONS, Vol: 12, ISSN: 2051-6347
  • Journal article
    Broadhurst J, Mallia G, Harrison N, 2025,

    The quantum origin of magnetic coupling in molecular crystals for spintronics

    , JOURNAL OF CHEMICAL PHYSICS, Vol: 162, ISSN: 0021-9606
  • Journal article
    Li B, Harrison NM, Horsfield AP, 2024,

    Uncovering the electrochemical stability and corrosion reaction pathway of Mg (0001) surface: insight from first-principles calculation

    , Corrosion Science, Vol: 241, ISSN: 0010-938X

    An understanding of the anomalously enhanced hydrogen evolution reaction (HER) of magnesium (Mg) underanodic polarisation in aqueous corrosion is paramount for a predictive theory of its corrosion and metalelectrocatalysis. Previous theoretical and experimental studies have proposed that sub-surface hydride phasesplay a role in this behaviour but the underlying atomic mechanisms remain unclear. By constructing theoreticalsurface Pourbaix diagrams, based on density functional theory (DFT) calculations, we have identified theatomic structure of a sub-surface hydride phase on the Mg (0001) surface that remains electrochemicallystable under significant anodic overpotentials across a wide pH range. Specifically, this stability persists upto 0.38 VSHE under mildly alkaline conditions (e.g., pH = 8), thus providing thermodynamic support forthe proposed hydride-enhanced HER under anodic conditions. Reaction barrier analysis establishes that theproposed sub-surface hydride phase could promote anodic HER via a Heyrovsky pathway, based on hydrogenoutward diffusion, with an energy barrier of 1.54 eV as the rate-limiting step, showing an anodic characteristicand significantly favouring external anodic polarisation. Furthermore, we have established that the surfaceadsorption condition, contingent on both the pH and potential, significantly influences the mechanism andkinetics of the initial corrosion of Mg.
  • Journal article
    Zhao S, Jia C, Shen X, Li R, Oldham L, Moss B, Tam B, Pike SD, Harrison N, Ahmad EA, Kafizas Aet al., 2024,

    The aerosol-assisted chemical vapour deposition of Mo-doped BiVO4 photoanodes for solar water splitting: an experimental and computational study

    , Journal of Materials Chemistry A, Vol: 12, Pages: 26645-26666, ISSN: 2050-7488

    BiVO4 is one of the most promising light absorbing materials for use in photoelectrochemical (PEC) water splitting devices. Although intrinsic BiVO4 suffers from poor charge carrier mobility, this can be overcome by Mo-doping. However, for Mo-doped BiVO4 to be applied in commercial PEC water splitting devices, scalable routes to high performance materials need to be developed. Herein, we propose a scalable aerosol-assisted chemical vapour deposition (AA-CVD) route to high performance Mo-doped BiVO4. The materials were characterised using X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), atomic force microscopy (AFM), UV-visible absorption spectroscopy, and a range of PEC tests. By studying a range of Mo-precursor doping levels (0 to 12% Mo : V), an optimum precursor doping level was found (6% Mo : V); substituting V5+ sites in the host structure as Mo6+. In PEC water oxidation the highest performing material showed an onset of photocurrent (Jon) at ∼0.6 VRHE and a theoretical solar photocurrent (TSP) of ∼1.79 mA cm−2 at 1.23 VRHE and 1 sun irradiance. Importantly, Mo-doping was found to induce a phase change from monoclinic clinobisvanite (m-BiVO4), found in undoped BiVO4, to tetragonal scheelite (t-BiVO4). The effect of Mo-doping on the phase stability, structural and electronic properties was examined with all-electron hybrid exchange density functional theory (DFT) calculations. Doping into V and Bi sites at 6.25 and 12.5 at% was calculated for t-BiVO4 and m-BiVO4 phases. In accord with our observations, 6.25 at% Mo doping into the V sites in t-BiVO4 is found to be energetically favoured over doping into m-BiVO4 (by 2.33 meV per Mo atom inserted). The computed charge density is consistent with n-doping of the lattice as Mo6+ replaces V5+ generating an occupied mid-gap state ∼0.4 eV below the conduction band minimum (CBM) which is primarily of Mo-4d character. Doubling this do
  • Journal article
    Broadhurst J, Mallia G, Harrison N, 2024,

    A prediction of high temperature magnetic coupling in transition metal phthalocyanines

    , JOURNAL OF CHEMICAL PHYSICS, Vol: 161, ISSN: 0021-9606
  • Journal article
    Lewis BF, Huang C, Itskou I, Mallia G, Harrison NM, Southouse J, Eslava Set al., 2024,

    Ca-Doped PrFeO<sub>3</sub> Photocathodes with Enhanced Photoelectrochemical Activity

    , SOLAR RRL, Vol: 8, ISSN: 2367-198X
  • Journal article
    Aad G, Abbott B, Abeling K, Abicht NJ, Abidi SH, Aboulhorma A, Abramowicz H, Abreu H, Abulaiti Y, Acharya BS, Bourdarios CA, Adamczyk L, Addepalli SV, Addison MJ, Adelman J, Adiguzel A, Adye T, Affolder AA, Afik Y, Agaras MN, Agarwala J, Aggarwal A, Agheorghiesei C, Ahmad A, Ahmadov F, Ahmed WS, Ahuja S, Ai X, Aielli G, Aikot A, Tamlihat MA, Aitbenchikh B, Aizenberg I, Akbiyik M, Akesson TPA, Akimov AV, Akiyama D, Akolkar NN, Aktas S, Al Khoury K, Alberghi GL, Albert J, Albicocco P, Albouy GL, Alderweireldt S, Alegria ZL, Aleksa M, Aleksandrov IN, Alexa C, Alexopoulos T, Alfonsi F, Algren M, Alhroob M, Ali B, Ali HMJ, Ali S, Alibocus SW, Aliev M, Alimonti G, Alkakhi W, Allaire C, Allbrooke BMM, Allen JF, Allendes Flores CA, Allport PP, Aloisio A, Alonso F, Alpigiani C, Alvarez Estevez M, Alvarez Fernandez A, Cardoso MA, Alviggi MG, Aly M, Amaral Coutinho Y, Ambler A, Amelung C, Amerl M, Ames CG, Amidei D, Amor Dos Santos SP, Amos KR, Ananiev V, Anastopoulos C, Andeen T, Anders JK, Andrean SY, Andreazza A, Angelidakis S, Angerami A, Anisenkov AV, Annovi A, Antel C, Anthony MT, Antipov E, Antonelli M, Anulli F, Aoki M, Aoki T, Aparisi Pozo JA, Aparo MA, Bella LA, Appelt C, Apyan A, Aranzabal N, Val SJA, Arcangeletti C, Arce ATH, Arena E, Arguin J-F, Argyropoulos S, Arling J-H, Arnaez O, Arnold H, Artoni G, Asada H, Asai K, Asai S, Asbah NA, Assamagan K, Astalos R, Atashi S, Atkin RJ, Atkinson M, Atmani H, Atmasiddha PA, Augsten K, Auricchio S, Auriol AD, Austrup VA, Avolio G, Axiotis K, Azuelos G, Babal D, Bachacou H, Bachas K, Bachiu A, Backman F, Badea A, Baer TM, Bagnaia P, Bahmani M, Bahner D, Bai K, Bailey AJ, Bailey VR, Baines JT, Baines L, Baker OK, Bakos E, Gupta DB, Balakrishnan V, Balasubramanian R, Baldin EM, Balek P, Ballabene E, Balli F, Baltes LM, Balunas WK, Balz J, Banas E, Bandieramonte M, Bandyopadhyay A, Bansal S, Barak L, Barakat M, Barberio EL, Barberis D, Barbero M, Barel MZ, Barends KN, Barillari T, Barisits M-S, Barklow T, Baron P, Moreno DABet al., 2024,

    A search for R-parity-violating supersymmetry in final states containing many jets in <i>pp</i> collisions at √<i>s</i>=13 TeV with the ATLAS detector

    , JOURNAL OF HIGH ENERGY PHYSICS, ISSN: 1029-8479
  • Journal article
    Huang T, Chang J, Ma L, Fisher AJ, Harrison NM, Zou T, Wang H, Wu Wet al., 2023,

    Triplet-mediated spin entanglement between organic radicals: integrating first principles and open-quantum-system simulations

    , NPG ASIA MATERIALS, Vol: 15, ISSN: 1884-4049
  • Journal article
    Camino B, Zhou H, Ascrizzi E, Boccuni A, Bodo F, Cossard A, Mitoli D, Ferrari AM, Erba A, Harrison NMet al., 2023,

    CRYSTALpytools: a Python infrastructure for the Crystal code

    , Computer Physics Communications, Vol: 292, ISSN: 0010-4655

    CRYSTALpytools is an open source Python project available on GitHub that implements a user-friendly interface to the Crystal code for quantum-mechanical condensed matter simulations. CRYSTALpytools provides functionalities to: i) write and read Crystal input and output files for a range of calculations (single-point, electronic structure, geometry optimization, harmonic and quasi-harmonic lattice dynamics, elastic tensor evaluation, topological analysis of the electron density, electron transport, and others); ii) extract relevant information; iii) create workflows; iv) post-process computed quantities, and v) plot results in a variety of styles for rapid and precise visual analysis. Furthermore, CRYSTALpytools allows the user to translate Crystal objects (the central data structure of the project) to and from the Structure and Atoms objects of the pymatgen and ASE libraries, respectively. These tools can be used to create, manipulate and visualise complicated structures and write them efficiently to Crystal input files. Jupyter Notebooks have also been developed for the less Python savvy users to guide them in the use of CRYSTALpytools through a user-friendly graphical interface with predefined workflows to complete different specific tasks.
  • Journal article
    Ahmad EA, Al-Kindi M, Aboura Y, Martelo DF, Joshi GR, Cooper K, Lindsay R, Harrison NMet al., 2023,

    Sweet corrosion scale: Structure and energetics of siderite facets

    , APPLIED SURFACE SCIENCE, Vol: 635, ISSN: 0169-4332
  • Journal article
    Mistry EDR, Lubert-Perquel D, Nevjestic I, Mallia G, Ferrer P, Roy K, Held G, Tian T, Harrison NM, Heutz S, Petit Cet al., 2023,

    Paramagnetic states in oxygen-doped boron nitride extend light harvesting and photochemistry to the deep visible region

    , Chemistry of Materials, Vol: 35, Pages: 1858-1867, ISSN: 0897-4756

    A family of boron nitride (BN)-based photocatalysts for solar fuel syntheses have recently emerged. Studies have shown that oxygen doping, leading to boron oxynitride (BNO), can extend light absorption to the visible range. However, the fundamental question surrounding the origin of enhanced light harvesting and the role of specific chemical states of oxygen in BNO photochemistry remains unanswered. Here, using an integrated experimental and first-principles-based computational approach, we demonstrate that paramagnetic isolated OB3 states are paramount to inducing prominent red-shifted light absorption. Conversely, we highlight the diamagnetic nature of O–B–O states, which are shown to cause undesired larger band gaps and impaired photochemistry. This study elucidates the importance of paramagnetism in BNO semiconductors and provides fundamental insight into its photophysics. The work herein paves the way for tailoring of its optoelectronic and photochemical properties for solar fuel synthesis.
  • Journal article
    Li B, Xiao C, Harrison N, Fogarty R, Horsfield Aet al., 2023,

    Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study

    , Physical Chemistry Chemical Physics, Vol: 25, Pages: 5989-6001, ISSN: 1463-9076

    Understanding hydrogen-metal interactions is important in various fields of surface science, including the aqueous corrosion of metals. The interaction between atomic H and a Mg surface is a key process for the formation of sub-surface Mg hydride, which may play an important role in Mg aqueous corrosion. In the present work, we performed first-principles Density Functional Theory (DFT) calculations to study the mechanisms for hydrogen adsorption and crystalline Mg hydride formation under aqueous conditions. The Electron Localisation Function (ELF) is found to be a promising indicator for predicting stable H adsorption in the Mg surface. It is found that H adsorption and hydride layer formation is dominated by high ELF adsorption sites. Our calculations suggest that the on-surface adsorption of atomic H, OH radicals and atomic O could enhance the electron localisation at specific sites in the sub-surface region, thus forming effective H traps locally. This is predicted to result in the formation of a thermodynamically stable sub-surface hydride layer, which is a potential precursor of the crucial hydride corrosion product of magnesium.
  • Journal article
    Zhang W, Guo D, Wang L, Davies CM, Mirihanage W, Tong M, Harrison NMet al., 2023,

    X-ray diffraction measurements and computational prediction of residual stress mitigation scanning strategies in powder bed fusion additive manufacturing

    , ADDITIVE MANUFACTURING, Vol: 61, ISSN: 2214-8604
    • Cite
    • Citations: 50
  • Journal article
    Zivkovic A, Mallia G, King HE, de Leeuw NH, Harrison NMet al., 2022,

    Mind the Interface Gap: Exposing Hidden Interface Defects at the Epitaxial Heterostructure between CuO and Cu2O

    , ACS APPLIED MATERIALS & INTERFACES, ISSN: 1944-8244
  • Journal article
    Zhou H, Mallia G, Harrison NM, 2022,

    Strain-Tuneable Magnetism and Spintronics of Distorted Monovacancies in Graphene

    , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 126, Pages: 19435-19445, ISSN: 1932-7447
  • Journal article
    Kousar K, Dowhyj M, Walczak MS, Ljungdahl T, Wetzel A, Oskarsson H, Walton AS, Restuccia P, Harrison NM, Lindsay Ret al., 2022,

    Corrosion inhibition in acidic environments: key interfacial insights with photoelectron spectroscopy

    , FARADAY DISCUSSIONS, Vol: 236, Pages: 374-388, ISSN: 1359-6640
    • Cite
    • Citations: 16
  • Journal article
    Restuccia P, Ahmad EA, Harrison NM, 2022,

    A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties

    , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 24, Pages: 16545-16555, ISSN: 1463-9076
  • Journal article
    Fogarty R, Li B, Harrison N, Horsfield Aet al., 2022,

    Structure and interactions at the Mg(0001)/water interface: An ab initio study

    , Journal of Chemical Physics, Vol: 156, ISSN: 0021-9606

    A molecular level understanding of metal/bulk water interface structure is key for a wide range of processes including aqueous corrosion, our focus, but their buried nature makes experimental investigation difficult and means we must mainly rely on simulations. We investigate the Mg(0001)/water interface using second generation Car-Parrinello molecular dynamics (MD) to gain structural information, combined with static density functional theory calculations to probe the atomic interactions and electronic structure (e.g calculating the potential of zero charge). By performing detailed structural analyses of both metal-surface atoms and the near-surface water we find, amongst other insights: i) water adsorption causes significant surface roughening, ii) strongly adsorbed water covers only one quarter of available surface sites and iii) adsorbed water avoids clustering on the surface. Static calculations are used to gain a deeper understanding of the structuring observed in MD. For example, we use an energy decomposition analysis combined with calculated atomic charges to show adsorbate clustering is unfavorable due to Coulombic repulsion between adsorption site surface atoms. Results are discussed in the context of previous simulations of metal/water interfaces. The largest differences for the Mg(0001)/water system appear to be the high degree of surface distortion and minimal difference between the metal work function and metal/water potential of zero charge. The structural information in this paper is important for understanding aqueous Mg corrosion, as the Mg(0001)/water interface is the starting point for key reactions. Furthermore, our focus on understanding the driving forces behind this structuring leads to important insights for general metal/water interfaces.
  • Journal article
    Alaithan ZA, Mallia G, Harrison NM, 2022,

    Monomolecular Cracking of Propane: Effect of Zeolite Confinement and Acidity

    , ACS OMEGA, Vol: 7, Pages: 7531-7540, ISSN: 2470-1343
  • Journal article
    Bower R, Wells MP, Johnson F, Kilmurray R, Doiron B, Calì E, Mallia G, Zou B, Mihai AP, Harrison NM, Fearn S, Oulton R, Alford NM, Cohen LF, Petrov PKet al., 2021,

    Tunable double epsilon-near-zero behavior in niobium oxynitride thin films

    , Applied Surface Science, Vol: 569, Pages: 150912-150912, ISSN: 0169-4332
  • Journal article
    Alaithan ZA, Harrison N, Sastre G, 2021,

    Diffusivity of Propylene in One-Dimensional Medium-Pore Zeolites

    , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 125, Pages: 19200-19208, ISSN: 1932-7447
    • Cite
    • Citations: 10
  • Journal article
    Kousar K, Walczak MS, Ljungdahl T, Wetzel A, Oskarsson H, Restuccia P, Ahmad EA, Harrison NM, Lindsay Ret al., 2021,

    Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant

    , Corrosion Engineering Science and Technology, Vol: 180, Pages: 1-8, ISSN: 0007-0599

    A combination of electrochemical measurement and interface analysis have been applied to characterise the interaction of OMID, an exemplar imidazoline-based corrosion inhibitor, with carbon steel in 1 M hydrochloric acid. Corrosion inhibition efficiency data indicate that excellent performance is achieved well below the critical micelle concentration. High resolution X-ray photoelectron spectra demonstrate that, as the corrosion rate decreases, the interface evolves towards one comprising OMID bound to film-free carbon steel. This latter result provides key input for those researchers attempting to predict corrosion inhibitor functionality through atomic scale interfacial modelling, and so identify next generation chemistries.
  • Journal article
    Acres MJ, Hussain H, Walczak MS, Nikiel M, Sewell C, Rafols i Belles C, Ahmad EA, Walton AS, Muryn CA, Harrison NM, Lindsay Ret al., 2020,

    Core level photoemission line shape selection: Atomic adsorbates on iron

    , Surface and Interface Analysis, Vol: 52, Pages: 507-512, ISSN: 0142-2421

    Robust fitting of core level photoemission spectra is often central to reliable interpretation of X‐ray photoelectron spectroscopy (XPS) data. One key element is employment of the correct line shape function for each spectral component. In this study, we consider this topic, focusing on XPS data from atomic adsorbates, namely, O and S, on Fe(110). The potential of employing density functional theory (DFT) for generating adsorbate projected electronic density of states (PDOS) to support line shape selection is explored. O 1s core level XPS spectra, acquired from various ordered overlayers of chemisorbed O, all display an equivalent asymmetric line shape. Previous work suggests that this asymmetry is a result of finite O PDOS in the vicinity of the Fermi level, allowing O 1s photoexcitation to induce a weighted continuum of final states through electron‐hole pair excitation. This origin is corroborated by O DFT‐PDOS generated for an optimised five‐layer Fe(110)(2 × 2)‐O slab. Adsorbate DFT‐PDOS were also computed for Fe(110) urn:x-wiley:01422421:media:sia6770:sia6770-math-0001 ‐S. As, similar to adsorbed O, there is a significant continuous distribution of states about the Fermi level, it is proposed that the S 2p XPS core levels should also have asymmetric profiles. S 2p XPS data acquired from Fe(110) urn:x-wiley:01422421:media:sia6770:sia6770-math-0002 ‐S, and their subsequent fitting, verify this prediction, suggesting that DFT‐PDOS could aid line shape selection.
  • Journal article
    O'Hara EM, Phelan B, Osgerby S, Barrett RA, Raghavendra R, Leen SB, Harrison NMet al., 2020,

    Experimental and computational characterization of the effect of manufacturing-induced defects on high temperature, low-cycle fatigue for MarBN

    , MATERIALIA, Vol: 12, ISSN: 2589-1529
  • Journal article
    Dovesi R, Pascale F, Civalleri B, Doll K, Harrison NM, Bush I, D'Arco P, Noel Y, Rerat M, Carbonniere P, Causa M, Salustro S, Lacivita V, Kirtman B, Ferrari AM, Gentile FS, Baima J, Ferrero M, Demichelis R, De La Pierre Met al., 2020,

    The CRYSTAL code, 1976-2020 and beyond, a long story

    , Journal of Chemical Physics, Vol: 152, Pages: 1-34, ISSN: 0021-9606

    CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions). The use of atom-centered basis functions allows treating 3D (crystals), 2D (slabs), 1D (polymers), and 0D (molecules) systems on the same grounds. In turn, all-electron calculations are inherently permitted along with pseudopotential strategies. A variety of density functionals are implemented, including global and range-separated hybrids of various natures and, as an extreme case, Hartree–Fock (HF). The cost for HF or hybrids is only about 3–5 times higher than when using the local density approximation or the generalized gradient approximation. Symmetry is fully exploited at all steps of the calculation. Many tools are available to modify the structure as given in input and simplify the construction of complicated objects, such as slabs, nanotubes, molecules, and clusters. Many tensorial properties can be evaluated by using a single input keyword: elastic, piezoelectric, photoelastic, dielectric, first and second hyperpolarizabilities, etc. The calculation of infrared and Raman spectra is available, and the intensities are computed analytically. Automated tools are available for the generation of the relevant configurations of solid solutions and/or disordered systems. Three versions of the code exist: serial, parallel, and massive-parallel. In the second one, the most relevant matrices are duplicated on each core, whereas in the third one, the Fock matrix is distributed for diagonalization. All the relevant vectors are dynamically allocated and deallocated after use, making the code very agile. CRYSTAL can be used efficiently on high performance computing machines up to thousands of cores.
  • Report
    Otter J, Brophy K, Palmer J, Harrison N, Riley J, Williams D, Larrouy-Maumus Get al., 2020,

    Smart surfaces to tackle infection and antimicrobial resistance

    , Briefing Paper
  • Journal article
    Abualnaja F, Hildebrand M, Harrison NM, 2020,

    Ripples in isotropically compressed graphene

    , Computational Materials Science, Vol: 173, Pages: 1-5, ISSN: 0927-0256

    An isotropic compression of graphene is shown to induce a structural deformation on the basis of Density Functional Perturbation Theory. Static instabilities, indicated by imaginary frequency phonon modes, are induced in the high symmetry -K (zigzag) and -M (armchair) directions by an isotropic compressive strain of the graphene sheet. The wavelength of the unstable modes (ripples) is directly related to the magnitude of the strain and remarkably insensitive to the direction of propagation in the 2D lattice. These calculations further suggest that the formation energy of the ripple is isotropic for lower strains and becomes anisotropic for larger strains. This is a result of graphene’s elastic property, which is dependent on direction and strain. Within the quasi-harmonic approximation this is combined with the observation that molecular adsorption energies depend strongly on curvature to suggest a strategy for generating ordered overlayers in order to tune the functional properties of graphene.

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Computational Materials Science

Computational Materials Science