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Summary: Guest-free monolayer clathrate and its coexistence
with two-dimensional high-density ice
Jaeil Baia
, C. Austen Angellb
, and Xiao Cheng Zenga,1
a
Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, NE, 68588; and b
Department of
Chemistry, Arizona State University, Tempe, AZ, 85287
Edited* by H. Eugene Stanley, Boston University, Boston, MA, and approved February 23, 2010 (received for review June 10, 2009)
Three-dimensional (3D) gas clathrates are ice-like but distinguished
from bulk ices by containing polyhedral nano-cages to accommo-
date small gas molecules. Without space filling by gas molecules,
standalone 3D clathrates have not been observed to form in the
laboratory, and they appear to be unstable except at negative pres-
sure. Thus far, experimental evidence for guestfree clathrates has
only been found in germanium and silicon, although guestfree hy-
drate clathrates have been found, in recent simulations, able to
grow from cold stretched water, if first nucleated. Herein, we re-
port simulation evidence of spontaneous formation of monolayer
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