Inherent structures of crystalline pentacene

被引:52
作者
Della Valle, RG
Venuti, E
Brillante, A
Girlando, A
机构
[1] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy
[2] Univ Bologna, INSTM UdR Bologna, I-40136 Bologna, Italy
[3] Univ Parma, Dipartimento Chim GIAF, I-43100 Parma, Italy
[4] Univ Parma, INSTM UdR Parma, I-43100 Parma, Italy
关键词
D O I
10.1063/1.1527896
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using a quasi-Monte Carlo scheme, we search the potential energy surface of crystalline pentacene to sample its local minima, which represent the "inherent" structures, i.e., the possible configurations of mechanical equilibrium. The system is described in terms of rigid molecules interacting through a standard atom-atom potential model. Several hundreds of distinct minima are encountered, with a surprising variety of structural arrangements. We find that deep minima are easily accessible because they exhibit a favorable energy distribution and their attraction basins tend to be wide. Thanks to these features of the potential surface, the localization the global minimum becomes entirely feasible, allowing reliable a priori predictions of the crystallographic structures. The results for pentacene are very satisfactory. In fact, the two deepest minima correspond to the structures of the two known experimental polymorphs, which are described correctly. Further polymorphs are also likely to exist. (C) 2003 American Institute of Physics.
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页码:807 / 815
页数:9
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