| US 7,482,163 B1 | ||
| Method of estimating chemical reactivity of nanoparticles | ||
| Cetin Kilic, Mountain View, Calif. (US); Jangsuk Hyun, Palo Alto, Calif. (US); Ligen Wang, Palo Alto, Calif. (US); Mats Larsson, Sunnyvale, Calif. (US); Juan Cai, Fremont, Calif. (US); Jifei Jia, Mountain View, Calif. (US); Xianghong Hao, Sunnyvale, Calif. (US); and Jonathan W. Woo, San Jose, Calif. (US) | ||
| Assigned to Nanostellar, Inc., Redwood City, Calif. (US) | ||
| Filed on Feb. 18, 2005, as Appl. No. 11/60,850. | ||
| Claims priority of provisional application 60/629698, filed on Nov. 19, 2004. | ||
| Int. Cl. G06F 17/50 (2006.01); B01J 20/00 (2006.01) | ||
| U.S. Cl. 436—37 [502/6; 703/12; 703/2; 700/268] | 20 Claims |
| 1. A method of estimating chemical reactivity of a particle, comprising the steps of:
determining size and shape of the particle;
approximating atomic energy densities at various locations of atoms in the particle;
calculating local chemical softness values at said various locations of atoms based on the atomic energy densities;
calculating an average surface chemical softness of the particle based on the local chemical softness values; and
estimating the chemical reactivity of the particle based on the average surface chemical softness value of the particle.
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