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Search for global minimum geometries of medium sized Cd nTe n clusters (n = 15, 16, 20, 24 and 28)

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Search for global minimum geometries of medium sized Cd nTe n clusters (n = 15, 16, 20, 24 and 28). / Ma, Li; Wang, Jianguang; Wang, Guanghou.

In: Chemical Physics Letters, Vol. 552, 12.11.2012, p. 73-77.

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Ma, Li ; Wang, Jianguang ; Wang, Guanghou. / Search for global minimum geometries of medium sized Cd nTe n clusters (n = 15, 16, 20, 24 and 28). In: Chemical Physics Letters. 2012 ; Vol. 552. pp. 73-77.

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@article{f5e09a74c41c4b1db8ba04a67be25a52,
title = "Search for global minimum geometries of medium sized Cd nTe n clusters (n = 15, 16, 20, 24 and 28)",
abstract = "Following our recent work which revealed the lowest-energy structures of Cd nTe n (n = 1-14) clusters follow the hollow cage and the endohedral cage structural growth patterns, we extend the search for the most stable structures to some larger clusters, i.e., Cd nTe n (n = 15, 16, 20, 24 and 28). Within the size range studied, the endohedral cages are more stable than the hollow cages. The endohedral atoms increase as the cluster size increases. The computed dipole moments and polarizabilities show a clear dependence on the cluster geometry and symmetry. The hollow cage isomers possess smaller dipole moments and larger polarizabilities than the endohedral ones.",
author = "Li Ma and Jianguang Wang and Guanghou Wang",
year = "2012",
month = "11",
day = "12",
doi = "10.1016/j.cplett.2012.09.036",
language = "English",
volume = "552",
pages = "73--77",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

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TY - JOUR

T1 - Search for global minimum geometries of medium sized Cd nTe n clusters (n = 15, 16, 20, 24 and 28)

AU - Ma, Li

AU - Wang, Jianguang

AU - Wang, Guanghou

PY - 2012/11/12

Y1 - 2012/11/12

N2 - Following our recent work which revealed the lowest-energy structures of Cd nTe n (n = 1-14) clusters follow the hollow cage and the endohedral cage structural growth patterns, we extend the search for the most stable structures to some larger clusters, i.e., Cd nTe n (n = 15, 16, 20, 24 and 28). Within the size range studied, the endohedral cages are more stable than the hollow cages. The endohedral atoms increase as the cluster size increases. The computed dipole moments and polarizabilities show a clear dependence on the cluster geometry and symmetry. The hollow cage isomers possess smaller dipole moments and larger polarizabilities than the endohedral ones.

AB - Following our recent work which revealed the lowest-energy structures of Cd nTe n (n = 1-14) clusters follow the hollow cage and the endohedral cage structural growth patterns, we extend the search for the most stable structures to some larger clusters, i.e., Cd nTe n (n = 15, 16, 20, 24 and 28). Within the size range studied, the endohedral cages are more stable than the hollow cages. The endohedral atoms increase as the cluster size increases. The computed dipole moments and polarizabilities show a clear dependence on the cluster geometry and symmetry. The hollow cage isomers possess smaller dipole moments and larger polarizabilities than the endohedral ones.

UR - http://www.scopus.com/inward/record.url?scp=84868208985&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2012.09.036

DO - 10.1016/j.cplett.2012.09.036

M3 - Article

VL - 552

SP - 73

EP - 77

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -