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In order to realize the full potential of ion trap quantum computers, animproved understanding is required of the motional heating that trapped ionsexperience. Experimental studies of the temperature-, frequency-, andion--electrode distance-dependence of the electric field noise responsible formotional heating, as well as the noise before and after ion bombardmentcleaning of trap electrodes, suggest that fluctuations of adsorbate dipoles area likely source of so-called `anomalous heating,' or motional heating of thetrapped ions at a rate much higher than the Johnson noise limit. Previouscomputational studies have investigated how the fluctuation of model adsorbatedipoles affects anomalous heating. However, the way in which specificadsorbates affect the electric field noise has not yet been examined, and anelectric dipole model employed in previous studies is only accurate for a smallsubset of possible adsorbates. Here, we analyze the behavior of both in-planeand out-of-plane vibrational modes of fifteen adsorbate--electrode combinationswithin the independent fluctuating dipole model, utilizing accurate firstprinciples computational methods to determine the surface-induced dipolemoments. We find the chemical specificity of the adsorbate can change theelectric field noise by seven orders of magnitude and specifically that softin-plane modes of weakly-adsorbed hydrocarbons produce the greatest noise andion heating. We discuss the dynamics captured by the fluctuating dipole model,namely the adsorbate dependent turn-on temperature and electric field noisemagnitude, and also discuss the model's failure to reproduce the measured1/$\omega$ noise frequency scaling with a single adsorbate species. We suggestfuture research directions for improved, quantitatively predictive models basedon extensions of the present framework to multiple interacting adsorbates.

vdW-corrected density functional study of electric field noise heating in ion traps caused by electrode surface adsorbates